N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]-4-methoxy-3-nitro-benzamide

Systemtic Name: N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]-4-methoxy-3-nitro-benzamide Openeye Name: N-[2-cyanoethyl(3-pyridylmethyl)carbamothioyl]-4-methoxy-3-nitro-benzamide CAS Name: N-[[2-cyanoethyl(3-pyridinylmethyl)amino]-sulfanylidenemethyl]-4-methoxy-3-nitrobenzamide IUPAC Name: N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]-4-methoxy-3-nitrobenzamide Traditional Name: N-[2-cyanoethyl(3-pyridylmethyl)thiocarbamoyl]-4-methoxy-3-nitro-benzamide Formula: C18H17N5O4S MolecularWeight: 399.42368

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)NC(=S)N(CCC#N)CC2=CN=CC=C2)[N+](=O)[O-]

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)NC(=S)N(CCC#N)CC2=CN=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C18H17N5O4S/c1-27-16-6-5-14(10-15(16)23(25)26)17(24)21-18(28)22(9-3-7-19)12-13-4-2-8-20-11-13/h2,4-6,8,10-11H,3,9,12H2,1H3,(H,21,24,28)