N-ethyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbothioamide

• ChemBase ID: 191275
• Molecular Formular: C14H17N3S
• Molecular Mass: 259.36988
• Monoisotopic Mass: 259.11431856
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=S)NCC
• Canonical SMILES: CCNC(=S)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C14H17N3S/c1-2-15-14(18)17-8-7-13-11(9-17)10-5-3-4-6-12(10)16-13/h3-6,16H,2,7-9H2,1H3,(H,15,18)
• InChIKey: PFGUMEOUZRUGKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbothioamide
• IUPAC Traditional name: N-ethyl-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbothioamide

Database IDs

• PubChem SID: 164247185
• PubChem CID: 905588

CALCULATED PROPERTIES

• Acid pKa: 14.183924
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.108295
• LogD (pH = 7.4): 2.108295
• Log P: 2.1082952
• Molar Refractivity: 79.5688 cm^3
• Polarizability: 31.63117 Å^3
• Polar Surface Area: 31.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds