5-amino-1-methyl-2-(methylsulfanyl)-1H-imidazole-4-carboxamide

• ChemBase ID: 308204
• Molecular Formular: C6H10N4OS
• Molecular Mass: 186.2348
• Monoisotopic Mass: 186.05753196
• SMILES: c1(c(n(c(n1)SC)C)N)C(=O)N
• Canonical SMILES: CSc1nc(c(n1C)N)C(=O)N
• InChI: InChI=1S/C6H10N4OS/c1-10-4(7)3(5(8)11)9-6(10)12-2/h7H2,1-2H3,(H2,8,11)
• InChIKey: GERGUBQVOHWPHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-methyl-2-(methylsulfanyl)-1H-imidazole-4-carboxamide
• IUPAC Traditional name: 5-amino-1-methyl-2-(methylsulfanyl)imidazole-4-carboxamide
• Synonyms: 5-amino-1-methyl-2-(methylthio)-1H-imidazole-4-carboxamide

Database IDs

• CAS Number: 52868-68-5
• MDL Number: MFCD09864577

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.53388053
• LogD (pH = 7.4): 0.53772527
• Log P: 0.5377747
• Molar Refractivity: 48.8018 cm^3
• Polarizability: 17.861155 Å^3
• Polar Surface Area: 86.93 Å^2