2-(2-methyl-1,3-thiazol-4-yl)ethanethioamide

• ChemBase ID: 256045
• Molecular Formular: C6H8N2S2
• Molecular Mass: 172.27112
• Monoisotopic Mass: 172.01289027
• SMILES: n1c(CC(=S)N)csc1C
• Canonical SMILES: Cc1nc(cs1)CC(=S)N
• InChI: InChI=1S/C6H8N2S2/c1-4-8-5(3-10-4)2-6(7)9/h3H,2H2,1H3,(H2,7,9)
• InChIKey: DIPOGENEJOSFDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1,3-thiazol-4-yl)ethanethioamide
• IUPAC Traditional name: 2-(2-methyl-1,3-thiazol-4-yl)ethanethioamide
• Synonyms: 2-(2-methyl-1,3-thiazol-4-yl)ethanethioamide

Database IDs

• MDL Number: MFCD10686732
• PubChem SID: 164311955
• PubChem CID: 25312775

CALCULATED PROPERTIES

• Acid pKa: 12.394047
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.860036
• LogD (pH = 7.4): 0.86155015
• Log P: 0.8616289
• Molar Refractivity: 46.4558 cm^3
• Polarizability: 18.110859 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.357

Product Information

• Purity: 95%