1-amino-4-methyl-1H-imidazole-2-thiol

• ChemBase ID: 798525
• Molecular Formular: C4H7N3S
• Molecular Mass: 129.18348
• Monoisotopic Mass: 129.03606824
• SMILES: n1(c(nc(c1)C)S)N
• Canonical SMILES: Cc1cn(c(n1)S)N
• InChI: InChI=1S/C4H7N3S/c1-3-2-7(5)4(8)6-3/h2H,5H2,1H3,(H,6,8)
• InChIKey: NHTMKLSGFDJHRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-4-methyl-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-amino-4-methylimidazole-2-thiol
• Synonyms: 1-amino-4-methyl-1h-imidazole-2-thiol

Database IDs

• CAS Number: 16163-48-7

CALCULATED PROPERTIES

• Acid pKa: 7.8816504
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.23905094
• LogD (pH = 7.4): -0.32097182
• Log P: -0.20199586
• Molar Refractivity: 36.9822 cm^3
• Polarizability: 13.114687 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%