1.0 2010-04-08 22:09:36 UTC 2019-11-26 03:04:52 UTC FDB011379 Methoxybrassinin Isolated from Brassica campestris sspecies pekinensis (Cruciferae) inoculated with Pseudomonas cichorii. Methoxybrassinin is found in many foods, some of which are turnip, chinese cabbage, brassicas, and swede. Methoxybrassinin C12H14N2OS2 266.382 266.05475446 N-[(1-methoxy-1H-indol-3-yl)methyl](methylsulfanyl)carbothioamide N-[(1-methoxyindol-3-yl)methyl]methylsulfanylcarbothioamide 105748-60-5 CON1C=C(CNC(=S)SC)C2=C1C=CC=C2 InChI=1S/C12H14N2OS2/c1-15-14-8-9(7-13-12(16)17-2)10-5-3-4-6-11(10)14/h3-6,8H,7H2,1-2H3,(H,13,16) KFZBENSULWNJKD-UHFFFAOYSA-N belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. 3-alkylindoles Organic compounds Organoheterocyclic compounds Indoles and derivatives Indoles Aromatic heteropolycyclic compounds Azacyclic compounds Benzenoids Dithiocarbamic acid esters Heteroaromatic compounds Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Substituted pyrroles Sulfenyl compounds 3-alkylindole Aromatic heteropolycyclic compound Azacycle Benzenoid Dithiocarbamic acid ester Heteroaromatic compound Hydrocarbon derivative Organic nitrogen compound Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Pyrrole Substituted pyrrole Sulfenyl compound indoles logp 2.61 ALOGPS logs -4.00 ALOGPS solubility 2.68e-02 g/l ALOGPS logp 2.99 ChemAxon pka_strongest_acidic 7.49 ChemAxon pka_strongest_basic -4.6 ChemAxon iupac N-[(1-methoxy-1H-indol-3-yl)methyl](methylsulfanyl)carbothioamide ChemAxon average_mass 266.382 ChemAxon mono_mass 266.05475446 ChemAxon smiles CON1C=C(CNC(=S)SC)C2=C1C=CC=C2 ChemAxon formula C12H14N2OS2 ChemAxon inchi InChI=1S/C12H14N2OS2/c1-15-14-8-9(7-13-12(16)17-2)10-5-3-4-6-11(10)14/h3-6,8H,7H2,1-2H3,(H,13,16) ChemAxon inchikey KFZBENSULWNJKD-UHFFFAOYSA-N ChemAxon polar_surface_area 26.19 ChemAxon refractivity 78.63 ChemAxon polarizability 28.61 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22335 Specdb::CMs 135933 Specdb::CMs 143667 Specdb::MsMs 82248 Specdb::MsMs 82249 Specdb::MsMs 82250 Specdb::MsMs 143562 Specdb::MsMs 143563 Specdb::MsMs 143564 Specdb::MsMs 2731648 Specdb::MsMs 2731649 Specdb::MsMs 2731650 Specdb::MsMs 2977403 Specdb::MsMs 2977404 Specdb::MsMs 2977405 HMDB33351 #<Reference:0x000055ce31a4fd80> Brassicas Unknown generic 3705 Cauliflower Type 1 specific Brassica oleracea var. botrytis 3715 Chinese cabbage Type 1 specific Brassica rapa 3711 Swede Type 1 specific Brassica napus 3708 Turnip Type 1 specific Brassica rapa var. rapa 51350