1H-imidazole-4-carbothioamide

• ChemBase ID: 80548
• Molecular Formular: C4H5N3S
• Molecular Mass: 127.1676
• Monoisotopic Mass: 127.02041818
• SMILES: n1c[nH]cc1C(=S)N
• Canonical SMILES: NC(=S)c1c[nH]cn1
• InChI: InChI=1S/C4H5N3S/c5-4(8)3-1-6-2-7-3/h1-2H,(H2,5,8)(H,6,7)
• InChIKey: CUOPCGNBQZKKNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-imidazole-4-carbothioamide
• IUPAC Traditional name: 1H-imidazole-4-carbothioamide
• Synonyms: 1H-Imidazole-4-carbothioic acid amide; 4-Carbamothioyl-1H-imidazole; 1H-Imidazole-4-thiocarboxamide 97%; 1H-imidazole-4-carbothioamide

Database IDs

• CAS Number: 95962-95-1
• MDL Number: MFCD00233357
• PubChem SID: 162067668
• PubChem CID: 2776276

CALCULATED PROPERTIES

• Acid pKa: 10.107714
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.061450128
• LogD (pH = 7.4): -0.020256346
• Log P: -0.018864002
• Molar Refractivity: 35.7101 cm^3
• Polarizability: 13.355748 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204-207°C
• Hydrophobicity(logP): 0.344

Safety Information

• Storage Warning: Toxic/Harmful/Store under Argon

Product Information

• Purity: 95%; 97%