methyl 3-(azepan-1-ylcarbothioylcarbamoyl)benzoate

Systemtic Name: methyl 3-(azepan-1-ylcarbothioylcarbamoyl)benzoate Openeye Name: methyl 3-(azepane-1-carbothioylcarbamoyl)benzoate CAS Name: 3-[[[1-azepanyl(sulfanylidene)methyl]amino]-oxomethyl]benzoic acid methyl ester IUPAC Name: methyl 3-(azepane-1-carbothioylcarbamoyl)benzoate Traditional Name: 3-(azepane-1-carbothioylcarbamoyl)benzoic acid methyl ester Formula: C16H20N2O3S MolecularWeight: 320.4066

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC(=C1)C(=O)NC(=S)N2CCCCCC2

Isomeric SMILES

COC(=O)C1=CC=CC(=C1)C(=O)NC(=S)N2CCCCCC2

InChI

InChI=1S/C16H20N2O3S/c1-21-15(20)13-8-6-7-12(11-13)14(19)17-16(22)18-9-4-2-3-5-10-18/h6-8,11H,2-5,9-10H2,1H3,(H,17,19,22)