1-methyl-1H-imidazole-2-carbothioamide

• ChemBase ID: 246421
• Molecular Formular: C5H7N3S
• Molecular Mass: 141.19418
• Monoisotopic Mass: 141.03606824
• SMILES: c1(n(ccn1)C)C(=S)N
• Canonical SMILES: NC(=S)c1nccn1C
• InChI: InChI=1S/C5H7N3S/c1-8-3-2-7-5(8)4(6)9/h2-3H,1H3,(H2,6,9)
• InChIKey: NHPINUWBFXVBKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-imidazole-2-carbothioamide
• IUPAC Traditional name: 1-methylimidazole-2-carbothioamide
• Synonyms: 1-methyl-1H-imidazole-2-carbothioamide; 1-METHYL-1H-IMIDAZOLE-2-CARBOTHIOIC ACID AMIDE

Database IDs

• CAS Number: 885281-13-0
• MDL Number: MFCD05662456
• PubChem SID: 164302331
• PubChem CID: 53249860

CALCULATED PROPERTIES

• Acid pKa: 14.579798
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.16835162
• LogD (pH = 7.4): 0.1961379
• Log P: 0.19650662
• Molar Refractivity: 40.456 cm^3
• Polarizability: 15.118753 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 0.719

Product Information

• Purity: 95%; 98%