6-methyl-2-(propan-2-yl)pyrimidine-4-thiol

• ChemBase ID: 250770
• Molecular Formular: C8H12N2S
• Molecular Mass: 168.25928
• Monoisotopic Mass: 168.07211939
• SMILES: n1c(nc(cc1S)C)C(C)C
• Canonical SMILES: Cc1cc(S)nc(n1)C(C)C
• InChI: InChI=1S/C8H12N2S/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)
• InChIKey: CUTHWZYJFMSAIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(propan-2-yl)pyrimidine-4-thiol
• IUPAC Traditional name: 2-isopropyl-6-methylpyrimidine-4-thiol
• Synonyms: 2-isopropyl-6-methylpyrimidine-4-thiol

Database IDs

• CAS Number: 2463-81-2
• MDL Number: MFCD07687075
• PubChem SID: 164306680
• PubChem CID: 7131471

CALCULATED PROPERTIES

• Acid pKa: 7.7482653
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.642594
• LogD (pH = 7.4): 2.4912376
• Log P: 2.6452677
• Molar Refractivity: 49.4629 cm^3
• Polarizability: 18.804806 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 0.297

Product Information

• Purity: 95%