1H-indole-5-carbothioamide

• ChemBase ID: 812383
• Molecular Formular: C9H8N2S
• Molecular Mass: 176.23822
• Monoisotopic Mass: 176.04081927
• SMILES: c1cc2cc(ccc2[nH]1)C(=S)N
• Canonical SMILES: NC(=S)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C9H8N2S/c10-9(12)7-1-2-8-6(5-7)3-4-11-8/h1-5,11H,(H2,10,12)
• InChIKey: MOWDVBRNTWWNHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indole-5-carbothioamide
• IUPAC Traditional name: 1H-indole-5-carbothioamide
• Synonyms: 1H-INDOLE-5-CARBOTHIOIC ACID AMIDE

Database IDs

• CAS Number: 114948-09-3

CALCULATED PROPERTIES

• Acid pKa: 12.606945
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 1.8125178
• LogD (pH = 7.4): 1.8125201
• Log P: 1.8125176
• Molar Refractivity: 54.2138 cm^3
• Polarizability: 21.82654 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%