2,3-dihydro-1H-indole-1-carbothioamide

• ChemBase ID: 143729
• Molecular Formular: C9H10N2S
• Molecular Mass: 178.2541
• Monoisotopic Mass: 178.05646933
• SMILES: c1ccc2c(c1)CCN2C(=S)N
• Canonical SMILES: NC(=S)N1CCc2c1cccc2
• InChI: InChI=1S/C9H10N2S/c10-9(12)11-6-5-7-3-1-2-4-8(7)11/h1-4H,5-6H2,(H2,10,12)
• InChIKey: ROLMZSGSTGOPGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-indole-1-carbothioamide
• IUPAC Traditional name: 2,3-dihydroindole-1-carbothioamide
• Synonyms: Indoline-1-carbothioamide; indoline-1-carbothioamide

Database IDs

• CAS Number: 56632-37-2
• MDL Number: MFCD01089707
• PubChem SID: 162237946
• PubChem CID: 914984

CALCULATED PROPERTIES

• Acid pKa: 13.784811
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.6712348
• LogD (pH = 7.4): 1.671235
• Log P: 1.6712348
• Molar Refractivity: 54.0141 cm^3
• Polarizability: 20.8469 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C9H10N2S

DETAILS

Sigma Aldrich - CBR00555

Other Notes
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Legal Information
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