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

Systemtic Name: (phenylmethyl) 2-[4-[(2-chlorophenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]ethanoate Openeye Name: benzyl 2-[4-[(2-chlorophenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]acetate CAS Name: 2-[4-[[(2-chlorophenyl)methylamino]-sulfanylidenemethyl]-1,4-diazepan-1-yl]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[4-[(2-chlorophenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]acetate Traditional Name: 2-[4-[(2-chlorobenzyl)thiocarbamoyl]-1,4-diazepan-1-yl]acetic acid benzyl ester Formula: C22H26ClN3O2S MolecularWeight: 431.97874

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=S)NCC2=CC=CC=C2Cl)CC(=O)OCC3=CC=CC=C3

Isomeric SMILES

C1CN(CCN(C1)C(=S)NCC2=CC=CC=C2Cl)CC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C22H26ClN3O2S/c23-20-10-5-4-9-19(20)15-24-22(29)26-12-6-11-25(13-14-26)16-21(27)28-17-18-7-2-1-3-8-18/h1-5,7-10H,6,11-17H2,(H,24,29)