2-[4-[(2-methylsulfanylphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-phenyl-ethanamide

Systemtic Name: 2-[4-[(2-methylsulfanylphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-phenyl-ethanamide Openeye Name: 2-[4-[(2-methylsulfanylphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-phenyl-acetamide CAS Name: 2-[4-[[2-(methylthio)anilino]-sulfanylidenemethyl]-1,4-diazepan-1-yl]-N-phenylacetamide IUPAC Name: 2-[4-[(2-methylsulfanylphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-phenylacetamide Traditional Name: 2-[4-[[2-(methylthio)phenyl]thiocarbamoyl]-1,4-diazepan-1-yl]-N-phenyl-acetamide Formula: C21H26N4OS2 MolecularWeight: 414.58734

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=CC=C1NC(=S)N2CCCN(CC2)CC(=O)NC3=CC=CC=C3

Isomeric SMILES

CSC1=CC=CC=C1NC(=S)N2CCCN(CC2)CC(=O)NC3=CC=CC=C3

InChI

InChI=1S/C21H26N4OS2/c1-28-19-11-6-5-10-18(19)23-21(27)25-13-7-12-24(14-15-25)16-20(26)22-17-8-3-2-4-9-17/h2-6,8-11H,7,12-16H2,1H3,(H,22,26)(H,23,27)