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

• ChemBase ID: 267175
• Molecular Formular: C10H11N3S
• Molecular Mass: 205.27944
• Monoisotopic Mass: 205.06736837
• SMILES: c12n(cc(n1)CC(=S)N)cccc2C
• Canonical SMILES: NC(=S)Cc1cn2c(n1)c(C)ccc2
• InChI: InChI=1S/C10H11N3S/c1-7-3-2-4-13-6-8(5-9(11)14)12-10(7)13/h2-4,6H,5H2,1H3,(H2,11,14)
• InChIKey: GILWIYUSVCPSAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14540191
• PubChem SID: 164323085
• PubChem CID: 47002952

CALCULATED PROPERTIES

• Acid pKa: 12.324947
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.54966664
• LogD (pH = 7.4): 1.34312
• Log P: 1.3794965
• Molar Refractivity: 61.7263 cm^3
• Polarizability: 23.30722 Å^3
• Polar Surface Area: 43.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 1.277

Product Information

• Purity: 95%