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

• ChemBase ID: 186600
• Molecular Formular: C21H25N3OS
• Molecular Mass: 367.5077
• Monoisotopic Mass: 367.17183344
• SMILES: N1(C(=S)Nc2ccc(cc2)OC)[C@H]2[C@H](c3c1ccc(c3)C)CN(CC2)C
• Canonical SMILES: COc1ccc(cc1)NC(=S)N1c2ccc(cc2[C@H]2[C@H]1CCN(C2)C)C
• InChI: InChI=1S/C21H25N3OS/c1-14-4-9-19-17(12-14)18-13-23(2)11-10-20(18)24(19)21(26)22-15-5-7-16(25-3)8-6-15/h4-9,12,18,20H,10-11,13H2,1-3H3,(H,22,26)/t18-,20+/m0/s1
• InChIKey: FZLNTZOVDASIPF-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242510
• PubChem CID: 6353632

CALCULATED PROPERTIES

• Acid pKa: 8.521223
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2453005
• LogD (pH = 7.4): 2.9686432
• Log P: 3.2986705
• Molar Refractivity: 112.5685 cm^3
• Polarizability: 42.89322 Å^3
• Polar Surface Area: 27.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers & Rotamers
• Classification: Rare Derivatives of Natural Compounds