1.0 2010-04-08 22:15:08 UTC 2019-11-26 03:19:11 UTC FDB020606 4-Methoxybrassinin Isolated from white cabbage (Brassica oleracea variety capitata) (Cruciferae) heads inoculated with Pseudomonas cichorii. 4-Methoxybrassinin is found in brassicas. 4-(1H-Indazol-5-ylazo)-N-methyl-benzenamine 4-Methoxybrassinin 5-(4-Methylaminophenylazo)indazole Benzenamine, 4-(1H-indazol-5-ylazo)-N-methyl- Ma5i C12H14N2OS2 266.382 266.05475446 N-[(4-methoxy-1H-indol-3-yl)methyl](methylsulfanyl)carbothioamide N-[(4-methoxy-1H-indol-3-yl)methyl]methylsulfanylcarbothioamide 129602-03-5 COC1=CC=CC2=C1C(CNC(=S)SC)=CN2 InChI=1S/C12H14N2OS2/c1-15-10-5-3-4-9-11(10)8(6-13-9)7-14-12(16)17-2/h3-6,13H,7H2,1-2H3,(H,14,16) JVKOHVNWMQYCIN-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 Alkyl aryl ethers Anisoles Azacyclic compounds Dithiocarbamic acid esters Heteroaromatic compounds Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Substituted pyrroles Sulfenyl compounds 3-alkylindole Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Azacycle Benzenoid Dithiocarbamic acid ester Ether Heteroaromatic compound Hydrocarbon derivative Organic nitrogen compound Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Pyrrole Substituted pyrrole Sulfenyl compound logp 2.43 ALOGPS logs -4.61 ALOGPS solubility 6.57e-03 g/l ALOGPS logp 3.12 ChemAxon pka_strongest_acidic 7.49 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac N-[(4-methoxy-1H-indol-3-yl)methyl](methylsulfanyl)carbothioamide ChemAxon average_mass 266.382 ChemAxon mono_mass 266.05475446 ChemAxon smiles COC1=CC=CC2=C1C(CNC(=S)SC)=CN2 ChemAxon formula C12H14N2OS2 ChemAxon inchi InChI=1S/C12H14N2OS2/c1-15-10-5-3-4-9-11(10)8(6-13-9)7-14-12(16)17-2/h3-6,13H,7H2,1-2H3,(H,14,16) ChemAxon inchikey JVKOHVNWMQYCIN-UHFFFAOYSA-N ChemAxon polar_surface_area 37.05 ChemAxon refractivity 77.44 ChemAxon polarizability 28.03 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 11274 Specdb::CMs 133086 Specdb::CMs 140820 Specdb::MsMs 290908 Specdb::MsMs 290909 Specdb::MsMs 290910 Specdb::MsMs 330682 Specdb::MsMs 330683 Specdb::MsMs 330684 Specdb::MsMs 2660662 Specdb::MsMs 2660663 Specdb::MsMs 2660664 Specdb::MsMs 3018825 Specdb::MsMs 3018826 Specdb::MsMs 3018827 HMDB40790 #<Reference:0x000055ce31d10088> Brassicas Unknown generic 3705