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

• ChemBase ID: 122390
• Molecular Formular: C6H8N2S2
• Molecular Mass: 172.27112
• Monoisotopic Mass: 172.01289027
• SMILES: n1c(scc1C)CC(=S)N
• Canonical SMILES: Cc1csc(n1)CC(=S)N
• InChI: InChI=1S/C6H8N2S2/c1-4-3-10-6(8-4)2-5(7)9/h3H,2H2,1H3,(H2,7,9)
• InChIKey: GIRPOGVYTBVPIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655899
• PubChem SID: 162216743
• PubChem CID: 4962476

CALCULATED PROPERTIES

• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.266426
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.86131513
• LogD (pH = 7.4): 0.8615448
• Log P: 0.8616289
• Molar Refractivity: 46.4558 cm^3
• Polarizability: 18.110464 Å^3

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 0.357

Product Information

• Purity: 95%