2,3-dimethyl-1H-indole-5-carbothioamide

• ChemBase ID: 281453
• Molecular Formular: C11H12N2S
• Molecular Mass: 204.29138
• Monoisotopic Mass: 204.07211939
• SMILES: [nH]1c(c(c2c1ccc(c2)C(=S)N)C)C
• Canonical SMILES: NC(=S)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C11H12N2S/c1-6-7(2)13-10-4-3-8(11(12)14)5-9(6)10/h3-5,13H,1-2H3,(H2,12,14)
• InChIKey: IZPVZTKQYGFGLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-1H-indole-5-carbothioamide
• IUPAC Traditional name: 2,3-dimethyl-1H-indole-5-carbothioamide
• Synonyms: 2,3-dimethyl-1H-indole-5-carbothioamide

Database IDs

• MDL Number: MFCD12913246
• PubChem SID: 180666984
• PubChem CID: 45792599

CALCULATED PROPERTIES

• Acid pKa: 12.602836
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.5255005
• LogD (pH = 7.4): 2.525503
• Log P: 2.5255003
• Molar Refractivity: 64.4047 cm^3
• Polarizability: 25.352137 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.533

Product Information

• Purity: 95%