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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=CC=C(C=C1)CN2CCCN(CC2)C(=S)NC3=CC=CC=C3SC

Isomeric SMILES

CC(=O)NC1=CC=C(C=C1)CN2CCCN(CC2)C(=S)NC3=CC=CC=C3SC

InChI

InChI=1S/C22H28N4OS2/c1-17(27)23-19-10-8-18(9-11-19)16-25-12-5-13-26(15-14-25)22(28)24-20-6-3-4-7-21(20)29-2/h3-4,6-11H,5,12-16H2,1-2H3,(H,23,27)(H,24,28)