methyl 2-[(pyridin-4-ylcarbonylamino)carbamothioylamino]pyridine-3-carboxylate

Systemtic Name: methyl 2-[(pyridin-4-ylcarbonylamino)carbamothioylamino]pyridine-3-carboxylate Openeye Name: methyl 2-[(pyridine-4-carbonylamino)carbamothioylamino]pyridine-3-carboxylate CAS Name: 2-[[[[oxo(pyridin-4-yl)methyl]hydrazo]-sulfanylidenemethyl]amino]-3-pyridinecarboxylic acid methyl ester IUPAC Name: methyl 2-[(pyridine-4-carbonylamino)carbamothioylamino]pyridine-3-carboxylate Traditional Name: 2-(isonicotinamidothiocarbamoylamino)nicotinic acid methyl ester Formula: C14H13N5O3S MolecularWeight: 331.34972

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H13N5O3S/c1-22-13(21)10-3-2-6-16-11(10)17-14(23)19-18-12(20)9-4-7-15-8-5-9/h2-8H,1H3,(H,18,20)(H2,16,17,19,23)