1H-indole-3-carbothioamide

• ChemBase ID: 298706
• Molecular Formular: C9H8N2S
• Molecular Mass: 176.23822
• Monoisotopic Mass: 176.04081927
• SMILES: c1ccc2c(c1)c(c[nH]2)C(=S)N
• Canonical SMILES: NC(=S)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C9H8N2S/c10-9(12)7-5-11-8-4-2-1-3-6(7)8/h1-5,11H,(H2,10,12)
• InChIKey: PPWNZMJWESSLGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indole-3-carbothioamide
• IUPAC Traditional name: 1H-indole-3-carbothioamide
• Synonyms: Indole-3-thiocarboxamide; 1H-INDOLE-3-CARBOTHIOIC ACID AMIDE; 吲哚-3-硫代甲酰胺

Database IDs

• CAS Number: 59108-90-6
• MDL Number: MFCD01993552
• PubChem SID: 180684237
• PubChem CID: 12276962

CALCULATED PROPERTIES

• Acid pKa: 12.352219
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 1.8125176
• LogD (pH = 7.4): 1.8125165
• Log P: 1.8125176
• Molar Refractivity: 54.2138 cm^3
• Polarizability: 21.83196 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%; 98%