4-[(2-azanyl-5-cyano-6-methylsulfanyl-pyrimidin-4-yl)sulfanylmethyl]benzoic acid

Systemtic Name: 4-[(2-azanyl-5-cyano-6-methylsulfanyl-pyrimidin-4-yl)sulfanylmethyl]benzoic acid Openeye Name: 4-[(2-amino-5-cyano-6-methylsulfanyl-pyrimidin-4-yl)sulfanylmethyl]benzoic acid CAS Name: 4-[[[2-amino-5-cyano-6-(methylthio)-4-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 4-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylmethyl]benzoic acid Traditional Name: 4-[[[2-amino-5-cyano-6-(methylthio)pyrimidin-4-yl]thio]methyl]benzoic acid Formula: C14H12N4O2S2 MolecularWeight: 332.40068

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C(=NC(=N1)N)SCC2=CC=C(C=C2)C(=O)O)C#N

Isomeric SMILES

CSC1=C(C(=NC(=N1)N)SCC2=CC=C(C=C2)C(=O)O)C#N

InChI

InChI=1S/C14H12N4O2S2/c1-21-11-10(6-15)12(18-14(16)17-11)22-7-8-2-4-9(5-3-8)13(19)20/h2-5H,7H2,1H3,(H,19,20)(H2,16,17,18)