(phenylmethyl) 2-[4-[(3-ethylphenyl)carbamothioyl]-1,4-diazepan-1-yl]ethanoate

Systemtic Name: (phenylmethyl) 2-[4-[(3-ethylphenyl)carbamothioyl]-1,4-diazepan-1-yl]ethanoate Openeye Name: benzyl 2-[4-[(3-ethylphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetate CAS Name: 2-[4-[(3-ethylanilino)-sulfanylidenemethyl]-1,4-diazepan-1-yl]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[4-[(3-ethylphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetate Traditional Name: 2-[4-[(3-ethylphenyl)thiocarbamoyl]-1,4-diazepan-1-yl]acetic acid benzyl ester Formula: C23H29N3O2S MolecularWeight: 411.56026

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=CC=C1)NC(=S)N2CCCN(CC2)CC(=O)OCC3=CC=CC=C3

Isomeric SMILES

CCC1=CC(=CC=C1)NC(=S)N2CCCN(CC2)CC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C23H29N3O2S/c1-2-19-10-6-11-21(16-19)24-23(29)26-13-7-12-25(14-15-26)17-22(27)28-18-20-8-4-3-5-9-20/h3-6,8-11,16H,2,7,12-15,17-18H2,1H3,(H,24,29)