2-{imidazo[1,2-a]pyridin-2-yl}ethanethioamide

• ChemBase ID: 255827
• Molecular Formular: C9H9N3S
• Molecular Mass: 191.25286
• Monoisotopic Mass: 191.0517183
• SMILES: n1c2n(cc1CC(=S)N)cccc2
• Canonical SMILES: NC(=S)Cc1nc2n(c1)cccc2
• InChI: InChI=1S/C9H9N3S/c10-8(13)5-7-6-12-4-2-1-3-9(12)11-7/h1-4,6H,5H2,(H2,10,13)
• InChIKey: VTGAXJHIDZMNEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09802215
• PubChem SID: 164311737
• PubChem CID: 25324066

CALCULATED PROPERTIES

• Acid pKa: 12.32376
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.20948473
• LogD (pH = 7.4): 0.8449661
• Log P: 0.86607504
• Molar Refractivity: 56.6851 cm^3
• Polarizability: 21.541521 Å^3
• Polar Surface Area: 43.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 0.578

Product Information

• Purity: 95%