4-[(N-cyano-N'-phenyl-carbamimidoyl)sulfanylmethyl]benzoic acid

Systemtic Name: 4-[(N-cyano-N'-phenyl-carbamimidoyl)sulfanylmethyl]benzoic acid Openeye Name: 4-[(N-cyano-N'-phenyl-carbamimidoyl)sulfanylmethyl]benzoic acid CAS Name: 4-[[[(cyanoamino)-phenyliminomethyl]thio]methyl]benzoic acid IUPAC Name: 4-[(N-cyano-N'-phenylcarbamimidoyl)sulfanylmethyl]benzoic acid Traditional Name: 4-[[(N-cyano-N'-phenyl-amidino)thio]methyl]benzoic acid Formula: C16H13N3O2S MolecularWeight: 311.35832

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)N=C(NC#N)SCC2=CC=C(C=C2)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)N=C(NC#N)SCC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C16H13N3O2S/c17-11-18-16(19-14-4-2-1-3-5-14)22-10-12-6-8-13(9-7-12)15(20)21/h1-9H,10H2,(H,18,19)(H,20,21)