N-(4-chlorophenyl)[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethoxy]carbothioamide

• ChemBase ID: 5906
• Molecular Formular: C17H13ClN2O3S
• Molecular Mass: 360.81472
• Monoisotopic Mass: 360.03354097
• SMILES: c1cc(Cl)ccc1NC(=S)OCCN1C(=O)c2ccccc2C1=O
• Canonical SMILES: S=C(Nc1ccc(cc1)Cl)OCCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C17H13ClN2O3S/c18-11-5-7-12(8-6-11)19-17(24)23-10-9-20-15(21)13-3-1-2-4-14(13)16(20)22/h1-8H,9-10H2,(H,19,24)
• InChIKey: BWRRXOIACQYNEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethoxy]carbothioamide
• IUPAC Traditional name: N-(4-chlorophenyl)[2-(1,3-dioxoisoindol-2-yl)ethoxy]carbothioamide
• Synonyms: O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-chlorophenyl)thiocarbamate

Database IDs

• PubChem SID: 99444753; 160969332
• PubChem CID: 5278688

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.859026
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.069734
• LogD (pH = 7.4): 4.0695925
• Log P: 4.0697355
• Molar Refractivity: 97.5828 cm^3
• Polarizability: 36.405457 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.38
• LOG S: -5.05
• Solubility (Water): 3.21e-03 g/l

DETAILS

DrugBank - DB08282

Drug information: experimental