N-(4-chloro-3-nitrophenyl)-4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carbothioamide

• ChemBase ID: 96583
• Molecular Formular: C17H14Cl2F3N5O2S
• Molecular Mass: 480.2915696
• Monoisotopic Mass: 479.01973573
• SMILES: [N+](=O)(c1cc(ccc1Cl)NC(=S)N1CCN(c2ncc(cc2Cl)C(F)(F)F)CC1)[O-]
• Canonical SMILES: S=C(N1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F)Nc1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C17H14Cl2F3N5O2S/c18-12-2-1-11(8-14(12)27(28)29)24-16(30)26-5-3-25(4-6-26)15-13(19)7-10(9-23-15)17(20,21)22/h1-2,7-9H,3-6H2,(H,24,30)
• InChIKey: DKXFJIRKNBGMSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-3-nitrophenyl)-4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carbothioamide
• IUPAC Traditional name: N-(4-chloro-3-nitrophenyl)-4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carbothioamide
• Synonyms: N-(4-chloro-3-nitrophenyl)-4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]tetrahydropyrazine-1(2H)-carbothioamide

Database IDs

• MDL Number: MFCD01314448
• PubChem SID: 162083232
• PubChem CID: 2781749

CALCULATED PROPERTIES

• Acid pKa: 9.133523
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.3511057
• LogD (pH = 7.4): 5.347975
• Log P: 5.3555794
• Molar Refractivity: 114.9952 cm^3
• Polarizability: 41.320408 Å^3
• Polar Surface Area: 77.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false