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

• ChemBase ID: 282609
• Molecular Formular: C6H8N2S
• Molecular Mass: 140.20612
• Monoisotopic Mass: 140.04081927
• SMILES: C(c1[nH]ccc1)C(=S)N
• Canonical SMILES: NC(=S)Cc1ccc[nH]1
• InChI: InChI=1S/C6H8N2S/c7-6(9)4-5-2-1-3-8-5/h1-3,8H,4H2,(H2,7,9)
• InChIKey: HQHZHTMACKCISM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12964678
• PubChem SID: 180668140
• PubChem CID: 14207534

CALCULATED PROPERTIES

• Acid pKa: 12.352424
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 0.6937388
• LogD (pH = 7.4): 0.69374305
• Log P: 0.6938063
• Molar Refractivity: 41.815 cm^3
• Polarizability: 16.298603 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.12

Product Information

• Purity: 95%