| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:13:16 UTC |
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| Update date | 2015-07-20 23:40:55 UTC |
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| Primary ID | FDB017722 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 1-Piperazinecarbodithioic acid |
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| Description | 1-Piperazinecarbodithioic acid belongs to the class of organic compounds known as piperazines. Piperazines are compounds containing a piperazine ring, which is a saturated aliphatic six-member heterocyclic with two nitrogen atoms at positions 1 and 4, as well as four carbon atoms. Based on a literature review a significant number of articles have been published on 1-Piperazinecarbodithioic acid. |
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| CAS Number | 99-00-3 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C5H10N2S2 |
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| IUPAC name | piperazine-1-carbodithioic acid |
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| InChI Identifier | InChI=1S/C5H10N2S2/c8-5(9)7-3-1-6-2-4-7/h6H,1-4H2,(H,8,9) |
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| InChI Key | IDIICHZCEIGXGB-UHFFFAOYSA-N |
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| Isomeric SMILES | SC(=S)N1CCNCC1 |
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| Average Molecular Weight | 162.276 |
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| Monoisotopic Molecular Weight | 162.02853971 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as piperazines. Piperazines are compounds containing a piperazine ring, which is a saturated aliphatic six-member heterocyclic with two nitrogen atoms at positions 1 and 4, as well as four carbon atoms. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Diazinanes |
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| Sub Class | Piperazines |
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| Direct Parent | Piperazines |
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| Alternative Parents | |
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| Substituents | - Piperazine
- Azacycle
- Secondary amine
- Secondary aliphatic amine
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organosulfur compound
- Organonitrogen compound
- Amine
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Disposition | Source: Biological location: |
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| Role | Biological role: |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| Predicted GC-MS | 1-Piperazinecarbodithioic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-005l-9200000000-134fdf6f2f59839e2f80 | Spectrum | | Predicted GC-MS | 1-Piperazinecarbodithioic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-3900000000-8eb29280f0a4369694b2 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01ti-8900000000-e163ea5cb78e44b467a5 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-d23976338608e52442e7 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03dr-6900000000-6f5233622cd2ed4402c8 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-9200000000-a69a51e3f49e9e625117 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-002u-9100000000-dacf4ef8e0366c3d426b | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0900000000-27a1c234e84ad6333e0f | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01t9-1900000000-17fa1338e561086cc6aa | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-a1921eba717a373001e8 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0900000000-074163b969a58de440b5 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-2900000000-b342d0a9ceb339991330 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004r-9000000000-a9b4f8ed9e19dfce5050 | 2021-09-25 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 60193 |
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| ChEMBL ID | CHEMBL1407899 |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 66829 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | Not Available |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB38379 |
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| CRC / DFC (Dictionary of Food Compounds) ID | KZJ72-M:KZJ72-M |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | Not Available |
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| BIGG ID | Not Available |
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| KNApSAcK ID | Not Available |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | Not Available |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | Not Available |
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| Pathways | Not Available |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | Not Available |
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | |
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