6-methyl-1,2-dihydropyrimidine-2-thione hydrochloride

• ChemBase ID: 264871
• Molecular Formular: C5H7ClN2S
• Molecular Mass: 162.64048
• Monoisotopic Mass: 162.00184691
• SMILES: c1(=S)[nH]c(ccn1)C.Cl
• Canonical SMILES: Cc1ccnc(=S)[nH]1.Cl
• InChI: InChI=1S/C5H6N2S.ClH/c1-4-2-3-6-5(8)7-4;/h2-3H,1H3,(H,6,7,8);1H
• InChIKey: UQJLPBLXSJWAKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1,2-dihydropyrimidine-2-thione hydrochloride
• IUPAC Traditional name: 4-methyl-3H-pyrimidine-2-thione hydrochloride
• Synonyms: 6-methyl-1,2-dihydropyrimidine-2-thione hydrochloride

Database IDs

• MDL Number: MFCD00012783
• PubChem SID: 164320781
• PubChem CID: 2723697

CALCULATED PROPERTIES

• Acid pKa: 9.425819
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.44531694
• LogD (pH = 7.4): 0.44192663
• Log P: 0.44553584
• Molar Refractivity: 38.8888 cm^3
• Polarizability: 14.290955 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 265°C
• Hydrophobicity(logP): 0.0

Product Information

• Purity: 95%