1H-indole-2-carbothioamide

• ChemBase ID: 41672
• Molecular Formular: C9H8N2S
• Molecular Mass: 176.23822
• Monoisotopic Mass: 176.04081927
• SMILES: c1([nH]c2c(c1)cccc2)C(=S)N
• Canonical SMILES: NC(=S)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C9H8N2S/c10-9(12)8-5-6-3-1-2-4-7(6)11-8/h1-5,11H,(H2,10,12)
• InChIKey: JFLPYJVQUCPMJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indole-2-carbothioamide
• IUPAC Traditional name: 1H-indole-2-carbothioamide
• Synonyms: 1H-Indole-2-carbothioamide; 1H-INDOLE-2-CARBOTHIOIC ACID AMIDE

Database IDs

• CAS Number: 63071-71-6
• MDL Number: MFCD05662471
• PubChem SID: 162046435
• PubChem CID: 24213737

CALCULATED PROPERTIES

• Acid pKa: 14.0797615
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 1.7325188
• LogD (pH = 7.4): 1.7325187
• Log P: 1.7325188
• Molar Refractivity: 54.0913 cm^3
• Polarizability: 21.833303 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214 °C; 212-214°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%; 98%