5-amino-1-methyl-2-sulfanyl-1H-imidazole-4-carboxamide

• ChemBase ID: 144131
• Molecular Formular: C5H8N4OS
• Molecular Mass: 172.20822
• Monoisotopic Mass: 172.0418819
• SMILES: Cn1c(c(nc1S)C(=O)N)N
• Canonical SMILES: NC(=O)c1nc(n(c1N)C)S
• InChI: InChI=1S/C5H8N4OS/c1-9-3(6)2(4(7)10)8-5(9)11/h6H2,1H3,(H2,7,10)(H,8,11)
• InChIKey: MPKNJHKYEJNMND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-methyl-2-sulfanyl-1H-imidazole-4-carboxamide
• IUPAC Traditional name: 5-amino-1-methyl-2-sulfanylimidazole-4-carboxamide
• Synonyms: 5-Amino-2-mercapto-1-methyl-1H-imidazole-4-carboxamide; 5-amino-2-mercapto-1-methyl-1H-imidazole-4-carboxamide

Database IDs

• CAS Number: 52868-67-4
• MDL Number: MFCD09864425
• PubChem SID: 162238348
• PubChem CID: 3005023

CALCULATED PROPERTIES

• Acid pKa: 7.8407264
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.0044920007
• LogD (pH = 7.4): -0.12577723
• Log P: 0.002764718
• Molar Refractivity: 44.0527 cm^3
• Polarizability: 16.037022 Å^3
• Polar Surface Area: 86.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C5H8N4OS

DETAILS

Sigma Aldrich - CBR00498

Other Notes
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Legal Information
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