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

• ChemBase ID: 249460
• Molecular Formular: C10H11N3S
• Molecular Mass: 205.27944
• Monoisotopic Mass: 205.06736837
• SMILES: c1(nc2c(n1C)cccc2)CC(=S)N
• Canonical SMILES: NC(=S)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C10H11N3S/c1-13-8-5-3-2-4-7(8)12-10(13)6-9(11)14/h2-5H,6H2,1H3,(H2,11,14)
• InChIKey: XJXHIQBZWBTMCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethanethioamide
• IUPAC Traditional name: 2-(1-methyl-1,3-benzodiazol-2-yl)ethanethioamide
• Synonyms: 2-(1-methyl-1H-benzimidazol-2-yl)ethanethioamide

Database IDs

• CAS Number: 61689-99-4
• MDL Number: MFCD05722969
• PubChem SID: 164305370
• PubChem CID: 4962402

CALCULATED PROPERTIES

• Acid pKa: 12.143803
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4405057
• LogD (pH = 7.4): 1.579178
• Log P: 1.5814002
• Molar Refractivity: 60.4631 cm^3
• Polarizability: 24.712345 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 0.953

Product Information

• Purity: 95%