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

• ChemBase ID: 109022
• Molecular Formular: C6H9ClN2S
• Molecular Mass: 176.66706
• Monoisotopic Mass: 176.01749698
• SMILES: Cl.Cc1cc(C)nc(=S)[nH]1
• Canonical SMILES: Cc1cc(C)[nH]c(=S)n1.Cl
• InChI: InChI=1S/C6H8N2S.ClH/c1-4-3-5(2)8-6(9)7-4;/h3H,1-2H3,(H,7,8,9);1H
• InChIKey: KAHPDWLNROMIHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-1,2-dihydropyrimidine-2-thione hydrochloride
• IUPAC Traditional name: 4,6-dimethyl-1H-pyrimidine-2-thione hydrochloride
• Synonyms: 4,6-DIMETHYL-2-THIOPYRIMIDINE HYDROCHLORIDE

Database IDs

• CAS Number: 28176-16-1
• PubChem SID: 162094505
• PubChem CID: 2729245

CALCULATED PROPERTIES

• Acid pKa: 9.411001
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.69821227
• LogD (pH = 7.4): 0.6978119
• 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

DETAILS

MP Biomedicals - 05209567

MP Biomedicals Rare Chemical collection