N-(2-fluorophenyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbothioamide hydrochloride

• ChemBase ID: 187537
• Molecular Formular: C18H17ClFN3S
• Molecular Mass: 361.8640832
• Monoisotopic Mass: 361.08157446
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=S)Nc2c(F)cccc2)C1.Cl
• Canonical SMILES: S=C(N1CCc2c(C1)c1ccccc1[nH]2)Nc1ccccc1F.Cl
• InChI: InChI=1S/C18H16FN3S.ClH/c19-14-6-2-4-8-17(14)21-18(23)22-10-9-16-13(11-22)12-5-1-3-7-15(12)20-16;/h1-8,20H,9-11H2,(H,21,23);1H
• InChIKey: GGAYJIYSCYQIDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243447
• PubChem CID: 44654993

CALCULATED PROPERTIES

• Acid pKa: 9.180062
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 3.9116714
• LogD (pH = 7.4): 3.9049692
• Log P: 3.9117575
• Molar Refractivity: 96.595 cm^3
• Polarizability: 37.13616 Å^3
• Polar Surface Area: 31.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds