[2-(4-chlorophenyl)-2-(phenylmethyl)-1,4-diazepan-1-yl] 2-sulfanylidenebutanoate

Systemtic Name: [2-(4-chlorophenyl)-2-(phenylmethyl)-1,4-diazepan-1-yl] 2-sulfanylidenebutanoate Openeye Name: [2-benzyl-2-(4-chlorophenyl)-1,4-diazepan-1-yl] 2-thioxobutanoate CAS Name: 2-sulfanylidenebutanoic acid [2-(4-chlorophenyl)-2-(phenylmethyl)-1,4-diazepan-1-yl] ester IUPAC Name: [2-benzyl-2-(4-chlorophenyl)-1,4-diazepan-1-yl] 2-sulfanylidenebutanoate Traditional Name: 2-thioxobutyric acid [2-benzyl-2-(4-chlorophenyl)-1,4-diazepan-1-yl] ester Formula: C22H25ClN2O2S MolecularWeight: 416.9641

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=S)C(=O)ON1CCCNCC1(CC2=CC=CC=C2)C3=CC=C(C=C3)Cl

Isomeric SMILES

CCC(=S)C(=O)ON1CCCNCC1(CC2=CC=CC=C2)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C22H25ClN2O2S/c1-2-20(28)21(26)27-25-14-6-13-24-16-22(25,15-17-7-4-3-5-8-17)18-9-11-19(23)12-10-18/h3-5,7-12,24H,2,6,13-16H2,1H3