N-[2-(ethylsulfanyl)phenyl]-4-(thian-4-yl)piperazine-1-carboxamide

• ChemBase ID: 822590
• Molecular Formular: C18H27N3OS2
• Molecular Mass: 365.55648
• Monoisotopic Mass: 365.1595545
• SMILES: C(=O)(N1CCN(CC1)C1CCSCC1)Nc1c(SCC)cccc1
• Canonical SMILES: CCSc1ccccc1NC(=O)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C18H27N3OS2/c1-2-24-17-6-4-3-5-16(17)19-18(22)21-11-9-20(10-12-21)15-7-13-23-14-8-15/h3-6,15H,2,7-14H2,1H3,(H,19,22)
• InChIKey: LXMQGDNBMCEFIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(ethylsulfanyl)phenyl]-4-(thian-4-yl)piperazine-1-carboxamide
• IUPAC Traditional name: N-[2-(ethylsulfanyl)phenyl]-4-(thian-4-yl)piperazine-1-carboxamide
• Synonyms: N-[2-(ethylthio)phenyl]-4-(tetrahydro-2H-thiopyran-4-yl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4388075
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5897547
• LogD (pH = 7.4): 2.3292646
• Log P: 2.9057896
• Molar Refractivity: 107.451 cm^3
• Polarizability: 40.936134 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.68
• LOG S: -4.15
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4