2-(1H-pyrazol-1-yl)ethanethioamide

• ChemBase ID: 261196
• Molecular Formular: C5H7N3S
• Molecular Mass: 141.19418
• Monoisotopic Mass: 141.03606824
• SMILES: n1(nccc1)CC(=S)N
• Canonical SMILES: NC(=S)Cn1cccn1
• InChI: InChI=1S/C5H7N3S/c6-5(9)4-8-3-1-2-7-8/h1-3H,4H2,(H2,6,9)
• InChIKey: HTDGZXPSIFMQPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-yl)ethanethioamide
• IUPAC Traditional name: 2-(pyrazol-1-yl)ethanethioamide
• Synonyms: 2-(1H-pyrazol-1-yl)ethanethioamide

Database IDs

• MDL Number: MFCD09933278
• PubChem SID: 164317106
• PubChem CID: 24694767

CALCULATED PROPERTIES

• Acid pKa: 11.459363
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.038532097
• LogD (pH = 7.4): -0.038381487
• Log P: -0.037983846
• Molar Refractivity: 50.8591 cm^3
• Polarizability: 15.386298 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.318

Product Information

• Purity: 95%