1H-imidazole-2-carbothioamide

• ChemBase ID: 812381
• Molecular Formular: C4H5N3S
• Molecular Mass: 127.1676
• Monoisotopic Mass: 127.02041818
• SMILES: [nH]1c(ncc1)C(=S)N
• Canonical SMILES: NC(=S)c1ncc[nH]1
• InChI: InChI=1S/C4H5N3S/c5-3(8)4-6-1-2-7-4/h1-2H,(H2,5,8)(H,6,7)
• InChIKey: JYLLSRXJCBEPFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 438554-23-5

CALCULATED PROPERTIES

• Acid pKa: 11.580549
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.06498336
• LogD (pH = 7.4): -0.027699025
• Log P: -0.027169442
• Molar Refractivity: 35.5593 cm^3
• Polarizability: 13.359014 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%