4,6-dimethyl-1,2-dihydropyrimidine-2-thione

• ChemBase ID: 293703
• Molecular Formular: C6H8N2S
• Molecular Mass: 140.20612
• Monoisotopic Mass: 140.04081927
• SMILES: Cc1nc(=S)[nH]c(c1)C
• Canonical SMILES: Cc1cc(C)[nH]c(=S)n1
• InChI: InChI=1S/C6H8N2S/c1-4-3-5(2)8-6(9)7-4/h3H,1-2H3,(H,7,8,9)
• InChIKey: RAFAYWADRVMWFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-1,2-dihydropyrimidine-2-thione
• IUPAC Traditional name: 4,6-dimethyl-1H-pyrimidine-2-thione
• Synonyms: 4,6-Dimethyl-2(1H)-pyrimidinethione

Database IDs

• CAS Number: 22325-27-5
• MDL Number: MFCD00006079
• PubChem SID: 180679234
• PubChem CID: 673664

CALCULATED PROPERTIES

• Acid pKa: 9.408816
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.70149285
• LogD (pH = 7.4): 0.69786
• Log P: 0.701611
• Molar Refractivity: 43.3653 cm^3
• Polarizability: 16.136461 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%