methyl 3-[(pyridin-4-ylcarbonylamino)carbamothioylcarbamoyl]benzoate

Systemtic Name: methyl 3-[(pyridin-4-ylcarbonylamino)carbamothioylcarbamoyl]benzoate Openeye Name: methyl 3-[(pyridine-4-carbonylamino)carbamothioylcarbamoyl]benzoate CAS Name: 3-[oxo-[[[[oxo(pyridin-4-yl)methyl]hydrazo]-sulfanylidenemethyl]amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[(pyridine-4-carbonylamino)carbamothioylcarbamoyl]benzoate Traditional Name: 3-(isonicotinamidothiocarbamoylcarbamoyl)benzoic acid methyl ester Formula: C16H14N4O4S MolecularWeight: 358.37176

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC(=C1)C(=O)NC(=S)NNC(=O)C2=CC=NC=C2

Isomeric SMILES

COC(=O)C1=CC=CC(=C1)C(=O)NC(=S)NNC(=O)C2=CC=NC=C2

InChI

InChI=1S/C16H14N4O4S/c1-24-15(23)12-4-2-3-11(9-12)13(21)18-16(25)20-19-14(22)10-5-7-17-8-6-10/h2-9H,1H3,(H,19,22)(H2,18,20,21,25)