6-methylimidazo[2,1-b][1,3]thiazole-5-carbothioamide

• ChemBase ID: 251400
• Molecular Formular: C7H7N3S2
• Molecular Mass: 197.28058
• Monoisotopic Mass: 197.00813924
• SMILES: c1(n2c(nc1C)scc2)C(=S)N
• Canonical SMILES: Cc1nc2n(c1C(=S)N)ccs2
• InChI: InChI=1S/C7H7N3S2/c1-4-5(6(8)11)10-2-3-12-7(10)9-4/h2-3H,1H3,(H2,8,11)
• InChIKey: VGDQUXAYRAZUGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylimidazo[2,1-b][1,3]thiazole-5-carbothioamide
• IUPAC Traditional name: 6-methylimidazo[2,1-b][1,3]thiazole-5-carbothioamide
• Synonyms: 6-methylimidazo[2,1-b][1,3]thiazole-5-carbothioamide

Database IDs

• MDL Number: MFCD09736894
• PubChem SID: 164307310
• PubChem CID: 16790119

CALCULATED PROPERTIES

• Acid pKa: 15.707616
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.15979223
• LogD (pH = 7.4): 0.16414422
• Log P: 0.1642
• Molar Refractivity: 65.0507 cm^3
• Polarizability: 19.958708 Å^3
• Polar Surface Area: 43.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234°C
• Hydrophobicity(logP): 1.475

Product Information

• Purity: 95%