5-methyl-1,2-dihydropyrimidine-2-thione

• ChemBase ID: 265052
• Molecular Formular: C5H6N2S
• Molecular Mass: 126.17954
• Monoisotopic Mass: 126.0251692
• SMILES: c1(=S)ncc(c[nH]1)C
• Canonical SMILES: Cc1cnc(=S)[nH]c1
• InChI: InChI=1S/C5H6N2S/c1-4-2-6-5(8)7-3-4/h2-3H,1H3,(H,6,7,8)
• InChIKey: UDXSIDQGDWMVDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,2-dihydropyrimidine-2-thione
• IUPAC Traditional name: 5-methyl-1H-pyrimidine-2-thione
• Synonyms: 5-methyl-1,2-dihydropyrimidine-2-thione

Database IDs

• MDL Number: MFCD03465715
• PubChem SID: 164320962
• PubChem CID: 4432095

CALCULATED PROPERTIES

• Acid pKa: 9.525768
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.6388194
• LogD (pH = 7.4): 0.6361431
• Log P: 0.63901365
• Molar Refractivity: 37.4268 cm^3
• Polarizability: 14.290893 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): -0.61

Product Information

• Purity: 95%