4-amino-6-methylpyrimidine-2-thiol

• ChemBase ID: 234755
• Molecular Formular: C5H7N3S
• Molecular Mass: 141.19418
• Monoisotopic Mass: 141.03606824
• SMILES: n1c(nc(cc1N)C)S
• Canonical SMILES: Cc1cc(N)nc(n1)S
• InChI: InChI=1S/C5H7N3S/c1-3-2-4(6)8-5(9)7-3/h2H,1H3,(H3,6,7,8,9)
• InChIKey: GAVFWRDGXUMIIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-methylpyrimidine-2-thiol
• IUPAC Traditional name: 4-amino-6-methylpyrimidine-2-thiol
• Synonyms: 4-amino-6-methylpyrimidine-2-thiol

Database IDs

• MDL Number: MFCD00090794
• PubChem SID: 164290665
• PubChem CID: 853885

CALCULATED PROPERTIES

• Acid pKa: 9.243285
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.71852624
• LogD (pH = 7.4): 0.7126776
• Log P: 0.7186304
• Molar Refractivity: 40.2835 cm^3
• Polarizability: 14.519082 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 295 - 297°C
• Hydrophobicity(logP): 1.175

Product Information

• Purity: 95%