1H-pyrrole-2-carbothioamide

• ChemBase ID: 299921
• Molecular Formular: C5H6N2S
• Molecular Mass: 126.17954
• Monoisotopic Mass: 126.0251692
• SMILES: c1cc([nH]c1)C(=S)N
• Canonical SMILES: NC(=S)c1ccc[nH]1
• InChI: InChI=1S/C5H6N2S/c6-5(8)4-2-1-3-7-4/h1-3,7H,(H2,6,8)
• InChIKey: KJEMJZMJDZLKRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrole-2-carbothioamide
• IUPAC Traditional name: 1H-pyrrole-2-carbothioamide
• Synonyms: Pyrrole-2-thiocarboxamide

Database IDs

• MDL Number: MFCD00123524
• PubChem SID: 180685452
• PubChem CID: 13589313

CALCULATED PROPERTIES

• Acid pKa: 15.542471
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 0.7136409
• LogD (pH = 7.4): 0.7136409
• Log P: 0.7136409
• Molar Refractivity: 37.7636 cm^3
• Polarizability: 14.248218 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 97%