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

• ChemBase ID: 5905
• Molecular Formular: C17H13BrN2O3S
• Molecular Mass: 405.26572
• Monoisotopic Mass: 403.98302529
• SMILES: c1cc(Br)ccc1NC(=S)OCCN1C(=O)c2ccccc2C1=O
• Canonical SMILES: S=C(Nc1ccc(cc1)Br)OCCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C17H13BrN2O3S/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: BDVAWAILQCYMQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 99444752; 160969331
• PubChem CID: 5278689

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.872924
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2344418
• LogD (pH = 7.4): 4.234305
• Log P: 4.2344437
• Molar Refractivity: 100.4008 cm^3
• Polarizability: 37.311977 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.12
• LOG S: -5.09
• Solubility (Water): 3.27e-03 g/l

DETAILS

DrugBank - DB08281

Drug information: experimental