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

Systemtic Name: 2-[4-[(2-methylsulfanylphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-(phenylmethyl)ethanamide Openeye Name: N-benzyl-2-[4-[(2-methylsulfanylphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide CAS Name: 2-[4-[[2-(methylthio)anilino]-sulfanylidenemethyl]-1,4-diazepan-1-yl]-N-(phenylmethyl)acetamide IUPAC Name: N-benzyl-2-[4-[(2-methylsulfanylphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide Traditional Name: N-benzyl-2-[4-[[2-(methylthio)phenyl]thiocarbamoyl]-1,4-diazepan-1-yl]acetamide Formula: C22H28N4OS2 MolecularWeight: 428.61392

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=CC=C1NC(=S)N2CCCN(CC2)CC(=O)NCC3=CC=CC=C3

Isomeric SMILES

CSC1=CC=CC=C1NC(=S)N2CCCN(CC2)CC(=O)NCC3=CC=CC=C3

InChI

InChI=1S/C22H28N4OS2/c1-29-20-11-6-5-10-19(20)24-22(28)26-13-7-12-25(14-15-26)17-21(27)23-16-18-8-3-2-4-9-18/h2-6,8-11H,7,12-17H2,1H3,(H,23,27)(H,24,28)