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

• ChemBase ID: 282292
• Molecular Formular: C5H6N2S2
• Molecular Mass: 158.24454
• Monoisotopic Mass: 157.9972402
• SMILES: n1c(CC(=S)N)csc1
• Canonical SMILES: NC(=S)Cc1cscn1
• InChI: InChI=1S/C5H6N2S2/c6-5(8)1-4-2-9-3-7-4/h2-3H,1H2,(H2,6,8)
• InChIKey: KEPZYOLMOSAKOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17977181
• PubChem SID: 180667823
• PubChem CID: 50989605

CALCULATED PROPERTIES

• Acid pKa: 12.403902
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7382771
• LogD (pH = 7.4): 0.73850304
• Log P: 0.7385642
• Molar Refractivity: 42.0151 cm^3
• Polarizability: 16.353064 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.142

Product Information

• Purity: 95%