4-methyl-6-(phenylamino)pyrimidine-2-thiol

• ChemBase ID: 251320
• Molecular Formular: C11H11N3S
• Molecular Mass: 217.29014
• Monoisotopic Mass: 217.06736837
• SMILES: n1c(nc(cc1Nc1ccccc1)C)S
• Canonical SMILES: Cc1cc(Nc2ccccc2)nc(n1)S
• InChI: InChI=1S/C11H11N3S/c1-8-7-10(14-11(15)12-8)13-9-5-3-2-4-6-9/h2-7H,1H3,(H2,12,13,14,15)
• InChIKey: VCXBAGJCRVZDMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-(phenylamino)pyrimidine-2-thiol
• IUPAC Traditional name: 4-methyl-6-(phenylamino)pyrimidine-2-thiol
• Synonyms: 4-anilino-6-methylpyrimidine-2-thiol

Database IDs

• MDL Number: MFCD00721632
• PubChem SID: 164307230
• PubChem CID: 3388500

CALCULATED PROPERTIES

• Acid pKa: 9.566755
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.987389
• LogD (pH = 7.4): 2.9846442
• Log P: 2.987482
• Molar Refractivity: 64.0693 cm^3
• Polarizability: 24.105175 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.868

Product Information

• Purity: 95%