4,6-bis[(4-methylphenyl)methylsulfanyl]-2-methylsulfanyl-pyrimidine-5-carboxylic acid

Systemtic Name: 4,6-bis[(4-methylphenyl)methylsulfanyl]-2-methylsulfanyl-pyrimidine-5-carboxylic acid Openeye Name: 2-methylsulfanyl-4,6-bis(p-tolylmethylsulfanyl)pyrimidine-5-carboxylic acid CAS Name: 4,6-bis[(4-methylphenyl)methylthio]-2-(methylthio)-5-pyrimidinecarboxylic acid IUPAC Name: 4,6-bis[(4-methylphenyl)methylsulfanyl]-2-methylsulfanylpyrimidine-5-carboxylic acid Traditional Name: 4,6-bis[(4-methylbenzyl)thio]-2-(methylthio)pyrimidine-5-carboxylic acid Formula: C22H22N2O2S3 MolecularWeight: 442.61728

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CSC2=C(C(=NC(=N2)SC)SCC3=CC=C(C=C3)C)C(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)CSC2=C(C(=NC(=N2)SC)SCC3=CC=C(C=C3)C)C(=O)O

InChI

InChI=1S/C22H22N2O2S3/c1-14-4-8-16(9-5-14)12-28-19-18(21(25)26)20(24-22(23-19)27-3)29-13-17-10-6-15(2)7-11-17/h4-11H,12-13H2,1-3H3,(H,25,26)