methyl 4-oxidanylidene-4-[(pyridin-4-ylcarbonylamino)carbamothioylamino]butanoate

Systemtic Name: methyl 4-oxidanylidene-4-[(pyridin-4-ylcarbonylamino)carbamothioylamino]butanoate Openeye Name: methyl 4-oxo-4-[(pyridine-4-carbonylamino)carbamothioylamino]butanoate CAS Name: 4-oxo-4-[[[[oxo(pyridin-4-yl)methyl]hydrazo]-sulfanylidenemethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-oxo-4-[(pyridine-4-carbonylamino)carbamothioylamino]butanoate Traditional Name: 4-(isonicotinamidothiocarbamoylamino)-4-keto-butyric acid methyl ester Formula: C12H14N4O4S MolecularWeight: 310.32896

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCC(=O)NC(=S)NNC(=O)C1=CC=NC=C1

Isomeric SMILES

COC(=O)CCC(=O)NC(=S)NNC(=O)C1=CC=NC=C1

InChI

InChI=1S/C12H14N4O4S/c1-20-10(18)3-2-9(17)14-12(21)16-15-11(19)8-4-6-13-7-5-8/h4-7H,2-3H2,1H3,(H,15,19)(H2,14,16,17,21)