trimethylpyrimidine-2-thiol

• ChemBase ID: 231989
• Molecular Formular: C7H10N2S
• Molecular Mass: 154.2327
• Monoisotopic Mass: 154.05646933
• SMILES: c1(nc(c(c(n1)C)C)C)S
• Canonical SMILES: Sc1nc(C)c(c(n1)C)C
• InChI: InChI=1S/C7H10N2S/c1-4-5(2)8-7(10)9-6(4)3/h1-3H3,(H,8,9,10)
• InChIKey: WBHYXTQPYHIWBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethylpyrimidine-2-thiol
• IUPAC Traditional name: trimethylpyrimidine-2-thiol
• Synonyms: 4,5,6-Trimethyl-pyrimidine-2-thiol

Database IDs

• CAS Number: 17697-92-6
• MDL Number: MFCD03985234
• PubChem SID: 164287899
• PubChem CID: 2441048

CALCULATED PROPERTIES

• Acid pKa: 9.559692
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5977187
• LogD (pH = 7.4): 1.595005
• Log P: 1.5978904
• Molar Refractivity: 44.9023 cm^3
• Polarizability: 16.900587 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.288

Product Information

• Purity: 95%