5-methoxy-3-(piperidine-1-carbothioyl)-1H-indole

• ChemBase ID: 44101
• Molecular Formular: C15H18N2OS
• Molecular Mass: 274.38122
• Monoisotopic Mass: 274.11398421
• SMILES: c1(C(=S)N2CCCCC2)c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)C(=S)N1CCCCC1
• InChI: InChI=1S/C15H18N2OS/c1-18-11-5-6-14-12(9-11)13(10-16-14)15(19)17-7-3-2-4-8-17/h5-6,9-10,16H,2-4,7-8H2,1H3
• InChIKey: MQYKMZMAHCBBDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-3-(piperidine-1-carbothioyl)-1H-indole
• IUPAC Traditional name: 5-methoxy-3-(piperidine-1-carbothioyl)-1H-indole
• Synonyms: (5-Methoxy-1H-indol-3-yl)(piperidino)methanethione

Database IDs

• MDL Number: MFCD09027113
• PubChem SID: 162048864
• PubChem CID: 18526279

CALCULATED PROPERTIES

• Acid pKa: 12.719342
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9525647
• LogD (pH = 7.4): 2.9525626
• Log P: 2.9525647
• Molar Refractivity: 82.6124 cm^3
• Polarizability: 32.78622 Å^3
• Polar Surface Area: 28.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237 °C; 235-237°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%