4-(4-methylphenyl)pyrimidine-2-thiol

• ChemBase ID: 40258
• Molecular Formular: C11H10N2S
• Molecular Mass: 202.2755
• Monoisotopic Mass: 202.05646933
• SMILES: n1c(nccc1c1ccc(cc1)C)S
• Canonical SMILES: Cc1ccc(cc1)c1ccnc(n1)S
• InChI: InChI=1S/C11H10N2S/c1-8-2-4-9(5-3-8)10-6-7-12-11(14)13-10/h2-7H,1H3,(H,12,13,14)
• InChIKey: ZRXJKQAUCSXMTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenyl)pyrimidine-2-thiol
• IUPAC Traditional name: 4-(4-methylphenyl)pyrimidine-2-thiol
• Synonyms: 4-(4-Methylphenyl)-2-pyrimidinethiol

Database IDs

• CAS Number: 477859-71-5
• MDL Number: MFCD01315005
• PubChem SID: 162045021
• PubChem CID: 1490196

CALCULATED PROPERTIES

• Acid pKa: 9.7487545
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3681855
• LogD (pH = 7.4): 3.3663573
• Log P: 3.3682258
• Molar Refractivity: 60.4835 cm^3
• Polarizability: 24.387403 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 290 (dec) °C; 290°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%