imidazo[1,2-a]pyridine-3-carbothioamide

• ChemBase ID: 236226
• Molecular Formular: C8H7N3S
• Molecular Mass: 177.22628
• Monoisotopic Mass: 177.03606824
• SMILES: c1(n2c(nc1)cccc2)C(=S)N
• Canonical SMILES: NC(=S)c1cnc2n1cccc2
• InChI: InChI=1S/C8H7N3S/c9-8(12)6-5-10-7-3-1-2-4-11(6)7/h1-5H,(H2,9,12)
• InChIKey: VIPNMBHAQAOKBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: imidazo[1,2-a]pyridine-3-carbothioamide
• IUPAC Traditional name: imidazo[1,2-a]pyridine-3-carbothioamide
• Synonyms: imidazo[1,2-a]pyridine-3-carbothioamide

Database IDs

• MDL Number: MFCD20705308
• PubChem SID: 164292136
• PubChem CID: 71755663

CALCULATED PROPERTIES

• Acid pKa: 16.171015
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.10824027
• LogD (pH = 7.4): 0.4137577
• Log P: 0.42006043
• Molar Refractivity: 52.8832 cm^3
• Polarizability: 19.496643 Å^3
• Polar Surface Area: 43.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 1.757

Product Information

• Purity: 95%