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

Systemtic Name: methyl 2-[(4-ethanoyl-1,4-diazepan-1-yl)carbothioylamino]benzoate Openeye Name: methyl 2-[(4-acetyl-1,4-diazepane-1-carbothioyl)amino]benzoate CAS Name: 2-[[(4-acetyl-1,4-diazepan-1-yl)-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[(4-acetyl-1,4-diazepane-1-carbothioyl)amino]benzoate Traditional Name: 2-[(4-acetyl-1,4-diazepane-1-carbothioyl)amino]benzoic acid methyl ester Formula: C16H21N3O3S MolecularWeight: 335.42124

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)N1CCCN(CC1)C(=S)NC2=CC=CC=C2C(=O)OC

Isomeric SMILES

CC(=O)N1CCCN(CC1)C(=S)NC2=CC=CC=C2C(=O)OC

InChI

InChI=1S/C16H21N3O3S/c1-12(20)18-8-5-9-19(11-10-18)16(23)17-14-7-4-3-6-13(14)15(21)22-2/h3-4,6-7H,5,8-11H2,1-2H3,(H,17,23)