2-methyl-1H-imidazole-4-carbothioamide

• ChemBase ID: 85882
• Molecular Formular: C5H7N3S
• Molecular Mass: 141.19418
• Monoisotopic Mass: 141.03606824
• SMILES: n1c(C)[nH]cc1C(=S)N
• Canonical SMILES: Cc1nc(c[nH]1)C(=S)N
• InChI: InChI=1S/C5H7N3S/c1-3-7-2-4(8-3)5(6)9/h2H,1H3,(H2,6,9)(H,7,8)
• InChIKey: MNYPQSNAWPZXRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1H-imidazole-4-carbothioamide
• IUPAC Traditional name: 2-methyl-1H-imidazole-4-carbothioamide
• Synonyms: 2-methyl-1H-imidazole-4-carbothioamide

Database IDs

• CAS Number: 129486-91-5
• MDL Number: MFCD03659724
• PubChem SID: 162072998
• PubChem CID: 2796714

CALCULATED PROPERTIES

• Acid pKa: 10.638763
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.044126347
• LogD (pH = 7.4): 0.101709284
• Log P: 0.10420073
• Molar Refractivity: 40.1508 cm^3
• Polarizability: 15.118797 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%