methyl 3-[[2-(azepan-1-ylcarbonyl)phenyl]carbamothioylcarbamoyl]benzoate

Systemtic Name: methyl 3-[[2-(azepan-1-ylcarbonyl)phenyl]carbamothioylcarbamoyl]benzoate Openeye Name: methyl 3-[[2-(azepane-1-carbonyl)phenyl]carbamothioylcarbamoyl]benzoate CAS Name: 3-[[[[2-[1-azepanyl(oxo)methyl]anilino]-sulfanylidenemethyl]amino]-oxomethyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[2-(azepane-1-carbonyl)phenyl]carbamothioylcarbamoyl]benzoate Traditional Name: 3-[[2-(azepane-1-carbonyl)phenyl]thiocarbamoylcarbamoyl]benzoic acid methyl ester Formula: C23H25N3O4S MolecularWeight: 439.5273

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC(=C1)C(=O)NC(=S)NC2=CC=CC=C2C(=O)N3CCCCCC3

Isomeric SMILES

COC(=O)C1=CC=CC(=C1)C(=O)NC(=S)NC2=CC=CC=C2C(=O)N3CCCCCC3

InChI

InChI=1S/C23H25N3O4S/c1-30-22(29)17-10-8-9-16(15-17)20(27)25-23(31)24-19-12-5-4-11-18(19)21(28)26-13-6-2-3-7-14-26/h4-5,8-12,15H,2-3,6-7,13-14H2,1H3,(H2,24,25,27,31)