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

Systemtic Name: (phenylmethyl) 2-[4-[(2-methylsulfanylphenyl)carbamothioyl]-1,4-diazepan-1-yl]ethanoate Openeye Name: benzyl 2-[4-[(2-methylsulfanylphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetate CAS Name: 2-[4-[[2-(methylthio)anilino]-sulfanylidenemethyl]-1,4-diazepan-1-yl]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[4-[(2-methylsulfanylphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetate Traditional Name: 2-[4-[[2-(methylthio)phenyl]thiocarbamoyl]-1,4-diazepan-1-yl]acetic acid benzyl ester Formula: C22H27N3O2S2 MolecularWeight: 429.59868

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=CC=C1NC(=S)N2CCCN(CC2)CC(=O)OCC3=CC=CC=C3

Isomeric SMILES

CSC1=CC=CC=C1NC(=S)N2CCCN(CC2)CC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C22H27N3O2S2/c1-29-20-11-6-5-10-19(20)23-22(28)25-13-7-12-24(14-15-25)16-21(26)27-17-18-8-3-2-4-9-18/h2-6,8-11H,7,12-17H2,1H3,(H,23,28)