5-methyl-4-phenylpyrimidine-2-thiol

• ChemBase ID: 309808
• Molecular Formular: C11H10N2S
• Molecular Mass: 202.2755
• Monoisotopic Mass: 202.05646933
• SMILES: n1c(c(cnc1S)C)c1ccccc1
• Canonical SMILES: Sc1ncc(c(n1)c1ccccc1)C
• InChI: InChI=1S/C11H10N2S/c1-8-7-12-11(14)13-10(8)9-5-3-2-4-6-9/h2-7H,1H3,(H,12,13,14)
• InChIKey: AFFDJFDQEJGFDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-phenylpyrimidine-2-thiol
• IUPAC Traditional name: 5-methyl-4-phenylpyrimidine-2-thiol
• Synonyms: 5-methyl-4-phenyl-2-pyrimidinethiol

Database IDs

• MDL Number: MFCD01689264

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3681953
• LogD (pH = 7.4): 3.3665612
• Log P: 3.3682258
• Molar Refractivity: 60.4835 cm^3
• Polarizability: 24.387856 Å^3
• Polar Surface Area: 25.78 Å^2