1.02010-04-08 22:15:08 UTC2019-11-26 03:19:11 UTCFDB0206064-MethoxybrassininIsolated 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-benzenamine4-Methoxybrassinin5-(4-Methylaminophenylazo)indazoleBenzenamine, 4-(1H-indazol-5-ylazo)-N-methyl-Ma5iC12H14N2OS2266.382266.05475446N-[(4-methoxy-1H-indol-3-yl)methyl](methylsulfanyl)carbothioamideN-[(4-methoxy-1H-indol-3-yl)methyl]methylsulfanylcarbothioamide129602-03-5COC1=CC=CC2=C1C(CNC(=S)SC)=CN2InChI=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-alkylindolesOrganic compoundsOrganoheterocyclic compoundsIndoles and derivativesIndolesAromatic heteropolycyclic compoundsAlkyl aryl ethersAnisolesAzacyclic compoundsDithiocarbamic acid estersHeteroaromatic compoundsHydrocarbon derivativesOrganonitrogen compoundsOrganopnictogen compoundsSubstituted pyrrolesSulfenyl compounds3-alkylindoleAlkyl aryl etherAnisoleAromatic heteropolycyclic compoundAzacycleBenzenoidDithiocarbamic acid esterEtherHeteroaromatic compoundHydrocarbon derivativeOrganic nitrogen compoundOrganic oxygen compoundOrganonitrogen compoundOrganooxygen compoundOrganopnictogen compoundOrganosulfur compoundPyrroleSubstituted pyrroleSulfenyl compoundlogp2.43logs-4.61solubility6.57e-03 g/llogp3.12pka_strongest_acidic7.49pka_strongest_basic-4.9iupacN-[(4-methoxy-1H-indol-3-yl)methyl](methylsulfanyl)carbothioamideaverage_mass266.382mono_mass266.05475446smilesCOC1=CC=CC2=C1C(CNC(=S)SC)=CN2formulaC12H14N2OS2inchiInChI=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)inchikeyJVKOHVNWMQYCIN-UHFFFAOYSA-Npolar_surface_area37.05refractivity77.44polarizability28.03rotatable_bond_count4acceptor_count1donor_count2physiological_charge0formal_charge0Specdb::CMs11274Specdb::CMs133086Specdb::CMs140820Specdb::MsMs290908Specdb::MsMs290909Specdb::MsMs290910Specdb::MsMs330682Specdb::MsMs330683Specdb::MsMs330684Specdb::MsMs2660662Specdb::MsMs2660663Specdb::MsMs2660664Specdb::MsMs3018825Specdb::MsMs3018826Specdb::MsMs3018827HMDB40790#<Reference:0x0000555675d01288>BrassicasUnknowngeneric3705