dimethyl 5-[(pyridin-4-ylcarbonylamino)carbamothioylamino]benzene-1,3-dicarboxylate

Systemtic Name: dimethyl 5-[(pyridin-4-ylcarbonylamino)carbamothioylamino]benzene-1,3-dicarboxylate Openeye Name: dimethyl 5-[(pyridine-4-carbonylamino)carbamothioylamino]benzene-1,3-dicarboxylate CAS Name: 5-[[[[oxo(pyridin-4-yl)methyl]hydrazo]-sulfanylidenemethyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[(pyridine-4-carbonylamino)carbamothioylamino]benzene-1,3-dicarboxylate Traditional Name: 5-(isonicotinamidothiocarbamoylamino)benzene-1,3-dicarboxylic acid dimethyl ester Formula: C17H16N4O5S MolecularWeight: 388.39774

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H16N4O5S/c1-25-15(23)11-7-12(16(24)26-2)9-13(8-11)19-17(27)21-20-14(22)10-3-5-18-6-4-10/h3-9H,1-2H3,(H,20,22)(H2,19,21,27)