(4aR,9bR)-N-cyclohexyl-2,8-dimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indole-5-carbothioamide

• ChemBase ID: 187267
• Molecular Formular: C20H29N3S
• Molecular Mass: 343.52936
• Monoisotopic Mass: 343.20821894
• SMILES: N1(C(=S)NC2CCCCC2)[C@H]2[C@H](c3c1ccc(c3)C)CN(CC2)C
• Canonical SMILES: CN1CC[C@@H]2[C@@H](C1)c1cc(C)ccc1N2C(=S)NC1CCCCC1
• InChI: InChI=1S/C20H29N3S/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/h8-9,12,15,17,19H,3-7,10-11,13H2,1-2H3,(H,21,24)/t17-,19+/m0/s1
• InChIKey: JDKKNZCTQZVUAU-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243177
• PubChem CID: 11870687

CALCULATED PROPERTIES

• Acid pKa: 13.107382
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1777643
• LogD (pH = 7.4): 2.9517694
• Log P: 3.834402
• Molar Refractivity: 105.5611 cm^3
• Polarizability: 41.117455 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds