2,8-dimethyl-N-phenyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indole-5-carbothioamide

• ChemBase ID: 181680
• Molecular Formular: C20H23N3S
• Molecular Mass: 337.48172
• Monoisotopic Mass: 337.16126875
• SMILES: N1(C(=S)Nc2ccccc2)C2C(c3c1ccc(c3)C)CN(CC2)C
• Canonical SMILES: CN1CCC2C(C1)c1cc(C)ccc1N2C(=S)Nc1ccccc1
• InChI: InChI=1S/C20H23N3S/c1-14-8-9-18-16(12-14)17-13-22(2)11-10-19(17)23(18)20(24)21-15-6-4-3-5-7-15/h3-9,12,17,19H,10-11,13H2,1-2H3,(H,21,24)
• InChIKey: ZFZIIGPUWLXOFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,8-dimethyl-N-phenyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indole-5-carbothioamide
• IUPAC Traditional name: 2,8-dimethyl-N-phenyl-1H,3H,4H,4aH,9bH-pyrido[4,3-b]indole-5-carbothioamide

Database IDs

• PubChem SID: 164237590
• PubChem CID: 3395484

CALCULATED PROPERTIES

• Acid pKa: 8.53778
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.402574
• LogD (pH = 7.4): 3.1291811
• Log P: 3.4657373
• Molar Refractivity: 106.1053 cm^3
• Polarizability: 40.408688 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds