N-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbothioamide

• ChemBase ID: 192586
• Molecular Formular: C13H15N3S
• Molecular Mass: 245.3433
• Monoisotopic Mass: 245.0986685
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=S)NC
• Canonical SMILES: CNC(=S)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C13H15N3S/c1-14-13(17)16-7-6-12-10(8-16)9-4-2-3-5-11(9)15-12/h2-5,15H,6-8H2,1H3,(H,14,17)
• InChIKey: HLUOODWZTOLBNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248496
• PubChem CID: 906240

CALCULATED PROPERTIES

• Acid pKa: 14.274145
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 1.751487
• LogD (pH = 7.4): 1.7514869
• Log P: 1.7514871
• Molar Refractivity: 74.8202 cm^3
• Polarizability: 29.784079 Å^3
• Polar Surface Area: 31.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds