4,4,6-trimethyl-1,4-dihydropyrimidine-2-thiol

• ChemBase ID: 121553
• Molecular Formular: C7H12N2S
• Molecular Mass: 156.24858
• Monoisotopic Mass: 156.07211939
• SMILES: C1(=NC(C=C(N1)C)(C)C)S
• Canonical SMILES: CC1=CC(N=C(N1)S)(C)C
• InChI: InChI=1S/C7H12N2S/c1-5-4-7(2,3)9-6(10)8-5/h4H,1-3H3,(H2,8,9,10)
• InChIKey: XWJVPBHZMKZXII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,6-trimethyl-1,4-dihydropyrimidine-2-thiol
• IUPAC Traditional name: 4,4,6-trimethyl-1H-pyrimidine-2-thiol
• Synonyms: 4,4,6-trimethyl-1,4-dihydropyrimidine-2-thiol

Database IDs

• PubChem SID: 162215906
• PubChem CID: 965143

CALCULATED PROPERTIES

• Acid pKa: 1.4559286
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0678627
• LogD (pH = 7.4): 2.067901
• Log P: 2.0679004
• Molar Refractivity: 47.3399 cm^3
• Polarizability: 17.599247 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true