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

• ChemBase ID: 191998
• Molecular Formular: C19H19N3S
• Molecular Mass: 321.43926
• Monoisotopic Mass: 321.12996862
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=S)NCc2ccccc2)C1
• Canonical SMILES: S=C(N1CCc2c(C1)c1ccccc1[nH]2)NCc1ccccc1
• InChI: InChI=1S/C19H19N3S/c23-19(20-12-14-6-2-1-3-7-14)22-11-10-18-16(13-22)15-8-4-5-9-17(15)21-18/h1-9,21H,10-13H2,(H,20,23)
• InChIKey: ZUMZUPIPEDPCJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247908
• PubChem CID: 3803426

CALCULATED PROPERTIES

• Acid pKa: 14.062727
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 3.47596
• LogD (pH = 7.4): 3.47596
• Log P: 3.4759603
• Molar Refractivity: 99.4328 cm^3
• Polarizability: 39.425304 Å^3
• Polar Surface Area: 31.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds