1.0 2010-04-08 22:09:36 UTC 2019-11-26 03:04:52 UTC FDB011378 Brassinin Isolated from Chinese cabbage (Brassica campestris sspecies pekinensis)(Cruciferae) heads inoculated with Pseudomonas cichorii. Brassinin is found in cauliflower, chinese cabbage, and brassicas. Brassinin, 1 Brassinine Carbamodithioic acid, (1H-indol-3-ylmethyl)-, methyl ester methyl (1H-indol-3-ylmethyl)carbamodithioate Methyl (1H-indol-3-ylmethyl)carbamodithioate, 9CI methyl (1H-indol-3-ylmethyl)dithiocarbamate Methyl (1H-indol-3-ylmethyl)dithiocarbamic acid C11H12N2S2 236.356 236.044189774 N-(1H-indol-3-ylmethyl)(methylsulfanyl)carbothioamide brassinin 105748-59-2 CSC(=S)NCC1=CNC2=C1C=CC=C2 InChI=1S/C11H12N2S2/c1-15-11(14)13-7-8-6-12-10-5-3-2-4-9(8)10/h2-6,12H,7H2,1H3,(H,13,14) QYKQWFZDEDFELK-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 Organopnictogen compounds Substituted pyrroles Sulfenyl compounds 3-alkylindole Aromatic heteropolycyclic compound Azacycle Benzenoid Dithiocarbamic acid ester Heteroaromatic compound Hydrocarbon derivative Organic nitrogen compound Organonitrogen compound Organopnictogen compound Organosulfur compound Pyrrole Substituted pyrrole Sulfenyl compound dithiocarbamic ester indole phytoalexin logp 2.24 ALOGPS logs -4.60 ALOGPS solubility 5.99e-03 g/l ALOGPS melting_point Mp 132-133° logp 3.28 ChemAxon pka_strongest_acidic 7.48 ChemAxon iupac N-(1H-indol-3-ylmethyl)(methylsulfanyl)carbothioamide ChemAxon average_mass 236.356 ChemAxon mono_mass 236.044189774 ChemAxon smiles CSC(=S)NCC1=CNC2=C1C=CC=C2 ChemAxon formula C11H12N2S2 ChemAxon inchi InChI=1S/C11H12N2S2/c1-15-11(14)13-7-8-6-12-10-5-3-2-4-9(8)10/h2-6,12H,7H2,1H3,(H,13,14) ChemAxon inchikey QYKQWFZDEDFELK-UHFFFAOYSA-N ChemAxon polar_surface_area 27.82 ChemAxon refractivity 70.97 ChemAxon polarizability 25.58 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 0 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 9446 Specdb::MsMs 9447 Specdb::MsMs 9448 Specdb::MsMs 16118 Specdb::MsMs 16119 Specdb::MsMs 16120 Specdb::MsMs 2454571 Specdb::MsMs 2454572 Specdb::MsMs 2454573 Specdb::MsMs 2484009 Specdb::MsMs 2484010 Specdb::MsMs 2484011 Specdb::CMs 14509 Specdb::CMs 167665 HMDB33350 38119 #<Reference:0x000055ce32147250> Brassicas Unknown generic 3705 Cauliflower Type 1 specific Brassica oleracea var. botrytis 3715 Chinese cabbage Type 1 specific Brassica rapa 3711