ethanedioic acid; O-(pyridin-3-ylmethyl) N-(4-cyanophenyl)carbamothioate

Systemtic Name: ethanedioic acid; O-(pyridin-3-ylmethyl) N-(4-cyanophenyl)carbamothioate Openeye Name: oxalic acid; O-(3-pyridylmethyl) N-(4-cyanophenyl)carbamothioate CAS Name: N-(4-cyanophenyl)carbamothioic acid O-(3-pyridinylmethyl) ester; oxalic acid IUPAC Name: oxalic acid; O-(pyridin-3-ylmethyl) N-(4-cyanophenyl)carbamothioate Traditional Name: N-(4-cyanophenyl)thiocarbamic acid O-(3-pyridylmethyl) ester; oxalic acid Formula: C16H13N3O5S MolecularWeight: 359.35652

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CN=C1)COC(=S)NC2=CC=C(C=C2)C#N.C(=O)(C(=O)O)O

Isomeric SMILES

C1=CC(=CN=C1)COC(=S)NC2=CC=C(C=C2)C#N.C(=O)(C(=O)O)O

InChI

InChI=1S/C14H11N3OS.C2H2O4/c15-8-11-3-5-13(6-4-11)17-14(19)18-10-12-2-1-7-16-9-12;3-1(4)2(5)6/h1-7,9H,10H2,(H,17,19);(H,3,4)(H,5,6)