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

Systemtic Name: 4-[(4-azanyl-5-cyano-6-methylsulfanyl-pyrimidin-2-yl)sulfanylmethyl]benzoate Openeye Name: 4-[(4-amino-5-cyano-6-methylsulfanyl-pyrimidin-2-yl)sulfanylmethyl]benzoate CAS Name: 4-[[[4-amino-5-cyano-6-(methylthio)-2-pyrimidinyl]thio]methyl]benzoate IUPAC Name: 4-[(4-amino-5-cyano-6-methylsulfanylpyrimidin-2-yl)sulfanylmethyl]benzoate Traditional Name: 4-[[[4-amino-5-cyano-6-(methylthio)pyrimidin-2-yl]thio]methyl]benzoate Formula: C14H11N4O2S2- MolecularWeight: 331.39274

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=NC(=NC(=C1C#N)N)SCC2=CC=C(C=C2)C(=O)[O-]

Isomeric SMILES

CSC1=NC(=NC(=C1C#N)N)SCC2=CC=C(C=C2)C(=O)[O-]

InChI

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