4-(1H-imidazol-1-yl)benzene-1-carbothioamide

• ChemBase ID: 80686
• Molecular Formular: C10H9N3S
• Molecular Mass: 203.26356
• Monoisotopic Mass: 203.0517183
• SMILES: n1(c2ccc(cc2)C(=S)N)cncc1
• Canonical SMILES: NC(=S)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C10H9N3S/c11-10(14)8-1-3-9(4-2-8)13-6-5-12-7-13/h1-7H,(H2,11,14)
• InChIKey: QUJXJNDFQWCYLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)benzene-1-carbothioamide
• IUPAC Traditional name: 4-(imidazol-1-yl)benzenecarbothioamide
• Synonyms: 4-(1H-imidazol-1-yl)benzenecarbothioamide

Database IDs

• CAS Number: 423769-74-8
• MDL Number: MFCD03659704
• PubChem SID: 162067806
• PubChem CID: 2776487

CALCULATED PROPERTIES

• Acid pKa: 13.163658
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.005164363
• LogD (pH = 7.4): 0.6082232
• Log P: 0.6462
• Molar Refractivity: 71.0757 cm^3
• Polarizability: 23.646889 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%