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

• ChemBase ID: 186640
• Molecular Formular: C19H19N3OS
• Molecular Mass: 337.43866
• Monoisotopic Mass: 337.12488324
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=S)Nc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)NC(=S)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C19H19N3OS/c1-23-14-8-6-13(7-9-14)20-19(24)22-11-10-18-16(12-22)15-4-2-3-5-17(15)21-18/h2-9,21H,10-12H2,1H3,(H,20,24)
• InChIKey: HOXWNEQYNLJGBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242550
• PubChem CID: 933110

CALCULATED PROPERTIES

• Acid pKa: 9.368659
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.6113286
• LogD (pH = 7.4): 3.606974
• Log P: 3.6113844
• Molar Refractivity: 102.8418 cm^3
• Polarizability: 40.044376 Å^3
• Polar Surface Area: 40.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds