4-[[N-cyano-N'-[3-(trifluoromethyl)phenyl]carbamimidoyl]sulfanylmethyl]benzoate

Systemtic Name: 4-[[N-cyano-N'-[3-(trifluoromethyl)phenyl]carbamimidoyl]sulfanylmethyl]benzoate Openeye Name: 4-[[N-cyano-N'-[3-(trifluoromethyl)phenyl]carbamimidoyl]sulfanylmethyl]benzoate CAS Name: 4-[[[(cyanoamino)-[3-(trifluoromethyl)phenyl]iminomethyl]thio]methyl]benzoate IUPAC Name: 4-[[N-cyano-N'-[3-(trifluoromethyl)phenyl]carbamimidoyl]sulfanylmethyl]benzoate Traditional Name: 4-[[[N-cyano-N'-[3-(trifluoromethyl)phenyl]amidino]thio]methyl]benzoate Formula: C17H11F3N3O2S- MolecularWeight: 378.34835

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)N=C(NC#N)SCC2=CC=C(C=C2)C(=O)[O-])C(F)(F)F

Isomeric SMILES

C1=CC(=CC(=C1)N=C(NC#N)SCC2=CC=C(C=C2)C(=O)[O-])C(F)(F)F

InChI

InChI=1S/C17H12F3N3O2S/c18-17(19,20)13-2-1-3-14(8-13)23-16(22-10-21)26-9-11-4-6-12(7-5-11)15(24)25/h1-8H,9H2,(H,22,23)(H,24,25)/p-1