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

Systemtic Name: 2-[4-[(2-methylsulfanylphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-phenethyl-ethanamide Openeye Name: 2-[4-[(2-methylsulfanylphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-phenethyl-acetamide CAS Name: 2-[4-[[2-(methylthio)anilino]-sulfanylidenemethyl]-1,4-diazepan-1-yl]-N-phenethylacetamide IUPAC Name: 2-[4-[(2-methylsulfanylphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-phenethylacetamide Traditional Name: 2-[4-[[2-(methylthio)phenyl]thiocarbamoyl]-1,4-diazepan-1-yl]-N-phenethyl-acetamide Formula: C23H30N4OS2 MolecularWeight: 442.6405

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=CC=C1NC(=S)N2CCCN(CC2)CC(=O)NCCC3=CC=CC=C3

Isomeric SMILES

CSC1=CC=CC=C1NC(=S)N2CCCN(CC2)CC(=O)NCCC3=CC=CC=C3

InChI

InChI=1S/C23H30N4OS2/c1-30-21-11-6-5-10-20(21)25-23(29)27-15-7-14-26(16-17-27)18-22(28)24-13-12-19-8-3-2-4-9-19/h2-6,8-11H,7,12-18H2,1H3,(H,24,28)(H,25,29)