N-(4-chlorophenyl)-6-methyl-1,2,3,4-tetrahydroquinoline-1-carbothioamide

• ChemBase ID: 90355
• Molecular Formular: C17H17ClN2S
• Molecular Mass: 316.84828
• Monoisotopic Mass: 316.08009723
• SMILES: N1(CCCc2cc(ccc12)C)C(=S)Nc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)NC(=S)N1CCCc2c1ccc(c2)C
• InChI: InChI=1S/C17H17ClN2S/c1-12-4-9-16-13(11-12)3-2-10-20(16)17(21)19-15-7-5-14(18)6-8-15/h4-9,11H,2-3,10H2,1H3,(H,19,21)
• InChIKey: IFDZUGMVQVBCHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)-6-methyl-1,2,3,4-tetrahydroquinoline-1-carbothioamide
• IUPAC Traditional name: N-(4-chlorophenyl)-6-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide
• Synonyms: N-(4-Chlorophenyl)-6-methyl-3,4-dihydroquinoline-1(2H)-carbothioamide; N-(4-Chlorophenyl)-6-methyl-3,4-dihydroquinoline-1(2H)-thiocarboxamide

Database IDs

• PubChem SID: 162104745
• PubChem CID: 4078753

CALCULATED PROPERTIES

• Acid pKa: 8.266752
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 5.473809
• LogD (pH = 7.4): 5.4221015
• Log P: 5.474514
• Molar Refractivity: 94.9162 cm^3
• Polarizability: 35.896355 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant