2-{6,8-dichloroimidazo[1,2-a]pyridin-2-yl}ethanethioamide

• ChemBase ID: 267938
• Molecular Formular: C9H7Cl2N3S
• Molecular Mass: 260.14298
• Monoisotopic Mass: 258.9737736
• SMILES: n12c(nc(c1)CC(=S)N)c(cc(c2)Cl)Cl
• Canonical SMILES: NC(=S)Cc1cn2c(n1)c(Cl)cc(c2)Cl
• InChI: InChI=1S/C9H7Cl2N3S/c10-5-1-7(11)9-13-6(2-8(12)15)4-14(9)3-5/h1,3-4H,2H2,(H2,12,15)
• InChIKey: CURPYPSEJIFOTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6,8-dichloroimidazo[1,2-a]pyridin-2-yl}ethanethioamide
• IUPAC Traditional name: 2-{6,8-dichloroimidazo[1,2-a]pyridin-2-yl}ethanethioamide
• Synonyms: 2-{6,8-dichloroimidazo[1,2-a]pyridin-2-yl}ethanethioamide

Database IDs

• MDL Number: MFCD16547684
• PubChem SID: 164323848
• PubChem CID: 47003168

CALCULATED PROPERTIES

• Acid pKa: 12.332333
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9079617
• LogD (pH = 7.4): 2.0715215
• Log P: 2.0741644
• Molar Refractivity: 66.2947 cm^3
• Polarizability: 25.343338 Å^3
• Polar Surface Area: 43.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 2.218

Product Information

• Purity: 95%