1-[2-(4-bromo-2-chlorophenoxy)acetyl]-3-{4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}thiourea

• ChemBase ID: 313146
• Molecular Formular: C21H19BrClN5O4S2
• Molecular Mass: 584.89366
• Monoisotopic Mass: 582.97503579
• SMILES: c1c(nc(nc1C)NS(=O)(=O)c1ccc(cc1)NC(=S)NC(=O)COc1c(cc(cc1)Br)Cl)C
• Canonical SMILES: O=C(NC(=S)Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C)COc1ccc(cc1Cl)Br
• InChI: InChI=1S/C21H19BrClN5O4S2/c1-12-9-13(2)25-20(24-12)28-34(30,31)16-6-4-15(5-7-16)26-21(33)27-19(29)11-32-18-8-3-14(22)10-17(18)23/h3-10H,11H2,1-2H3,(H,24,25,28)(H2,26,27,29,33)
• InChIKey: XKZDWYDHEBCGCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-bromo-2-chlorophenoxy)acetyl]-3-{4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}thiourea
• IUPAC Traditional name: 1-[2-(4-bromo-2-chlorophenoxy)acetyl]-3-{4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}thiourea
• Synonyms: ZCL 278

Database IDs

• CAS Number: 587841-73-4

CALCULATED PROPERTIES

• Acid pKa: 5.3998084
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.816124
• LogD (pH = 7.4): 2.454037
• Log P: 4.151271
• Molar Refractivity: 138.1697 cm^3
• Polarizability: 53.303802 Å^3
• Polar Surface Area: 122.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Rho

Product Information

• Salt Data: Free Base