methyl 4-[butyl(methyl)amino]-3-[(3-methylsulfanylphenyl)carbamothioylamino]benzoate

Systemtic Name: methyl 4-[butyl(methyl)amino]-3-[(3-methylsulfanylphenyl)carbamothioylamino]benzoate Openeye Name: methyl 4-[butyl(methyl)amino]-3-[(3-methylsulfanylphenyl)carbamothioylamino]benzoate CAS Name: 4-[butyl(methyl)amino]-3-[[[3-(methylthio)anilino]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[butyl(methyl)amino]-3-[(3-methylsulfanylphenyl)carbamothioylamino]benzoate Traditional Name: 4-[butyl(methyl)amino]-3-[[3-(methylthio)phenyl]thiocarbamoylamino]benzoic acid methyl ester Formula: C21H27N3O2S2 MolecularWeight: 417.58798

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN(C)C1=C(C=C(C=C1)C(=O)OC)NC(=S)NC2=CC(=CC=C2)SC

Isomeric SMILES

CCCCN(C)C1=C(C=C(C=C1)C(=O)OC)NC(=S)NC2=CC(=CC=C2)SC

InChI

InChI=1S/C21H27N3O2S2/c1-5-6-12-24(2)19-11-10-15(20(25)26-3)13-18(19)23-21(27)22-16-8-7-9-17(14-16)28-4/h7-11,13-14H,5-6,12H2,1-4H3,(H2,22,23,27)