ethyl 2-[[4-[(4-acetamidophenyl)methyl]-1,4-diazepan-1-yl]carbothioylamino]benzoate

Systemtic Name: ethyl 2-[[4-[(4-acetamidophenyl)methyl]-1,4-diazepan-1-yl]carbothioylamino]benzoate Openeye Name: ethyl 2-[[4-[(4-acetamidophenyl)methyl]-1,4-diazepane-1-carbothioyl]amino]benzoate CAS Name: 2-[[[4-[(4-acetamidophenyl)methyl]-1,4-diazepan-1-yl]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 2-[[4-[(4-acetamidophenyl)methyl]-1,4-diazepane-1-carbothioyl]amino]benzoate Traditional Name: 2-[[4-(4-acetamidobenzyl)-1,4-diazepane-1-carbothioyl]amino]benzoic acid ethyl ester Formula: C24H30N4O3S MolecularWeight: 454.585

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=CC=C1NC(=S)N2CCCN(CC2)CC3=CC=C(C=C3)NC(=O)C

Isomeric SMILES

CCOC(=O)C1=CC=CC=C1NC(=S)N2CCCN(CC2)CC3=CC=C(C=C3)NC(=O)C

InChI

InChI=1S/C24H30N4O3S/c1-3-31-23(30)21-7-4-5-8-22(21)26-24(32)28-14-6-13-27(15-16-28)17-19-9-11-20(12-10-19)25-18(2)29/h4-5,7-12H,3,6,13-17H2,1-2H3,(H,25,29)(H,26,32)