4-(1H-indol-3-yl)butanethioamide

• ChemBase ID: 181881
• Molecular Formular: C12H14N2S
• Molecular Mass: 218.31796
• Monoisotopic Mass: 218.08776946
• SMILES: [nH]1cc(c2c1cccc2)CCCC(=S)N
• Canonical SMILES: NC(=S)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C12H14N2S/c13-12(15)7-3-4-9-8-14-11-6-2-1-5-10(9)11/h1-2,5-6,8,14H,3-4,7H2,(H2,13,15)
• InChIKey: QJOQSAMYQIHILJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-indol-3-yl)butanethioamide
• IUPAC Traditional name: 4-(1H-indol-3-yl)butanethioamide

Database IDs

• PubChem SID: 164237791
• PubChem CID: 744387

CALCULATED PROPERTIES

• Acid pKa: 13.020069
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.6818047
• LogD (pH = 7.4): 2.6818056
• Log P: 2.6818204
• Molar Refractivity: 67.4672 cm^3
• Polarizability: 27.58453 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds