2-(1H-1,3-benzodiazol-2-yl)ethanethioamide

• ChemBase ID: 122059
• Molecular Formular: C9H9N3S
• Molecular Mass: 191.25286
• Monoisotopic Mass: 191.0517183
• SMILES: c1(nc2c([nH]1)cccc2)CC(=S)N
• Canonical SMILES: NC(=S)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C9H9N3S/c10-8(13)5-9-11-6-3-1-2-4-7(6)12-9/h1-4H,5H2,(H2,10,13)(H,11,12)
• InChIKey: KMURXFMBQTXIRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)ethanethioamide
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)ethanethioamide
• Synonyms: 2-(1H-benzimidazol-2-yl)ethanethioamide; 2-(1H-benzo[d]imidazol-2-yl)ethanethioamide

Database IDs

• CAS Number: 61689-98-3
• MDL Number: MFCD02728852
• PubChem SID: 162216412
• PubChem CID: 4962538

CALCULATED PROPERTIES

• Acid pKa: 9.184137
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.173167
• LogD (pH = 7.4): 1.3485283
• Log P: 1.3577242
• Molar Refractivity: 55.5664 cm^3
• Polarizability: 22.950277 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 0.937

Product Information

• Purity: 95%