methyl 4-(azepan-1-ylcarbothioylcarbamoyl)benzoate

Systemtic Name: methyl 4-(azepan-1-ylcarbothioylcarbamoyl)benzoate Openeye Name: methyl 4-(azepane-1-carbothioylcarbamoyl)benzoate CAS Name: 4-[[[1-azepanyl(sulfanylidene)methyl]amino]-oxomethyl]benzoic acid methyl ester IUPAC Name: methyl 4-(azepane-1-carbothioylcarbamoyl)benzoate Traditional Name: 4-(azepane-1-carbothioylcarbamoyl)benzoic acid methyl ester Formula: C16H20N2O3S MolecularWeight: 320.4066

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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