3-[(2-bromo-1-phenylethylidene)amino]-3-(2-hydroxyethyl)-1-[4-(trifluoromethoxy)phenyl]thiourea

• ChemBase ID: 96349
• Molecular Formular: C18H17BrF3N3O2S
• Molecular Mass: 476.3106896
• Monoisotopic Mass: 475.01769446
• SMILES: N(=C(\c1ccccc1)/CBr)/N(C(=S)Nc1ccc(cc1)OC(F)(F)F)CCO
• Canonical SMILES: OCCN(C(=S)Nc1ccc(cc1)OC(F)(F)F)/N=C(/c1ccccc1)\CBr
• InChI: InChI=1S/C18H17BrF3N3O2S/c19-12-16(13-4-2-1-3-5-13)24-25(10-11-26)17(28)23-14-6-8-15(9-7-14)27-18(20,21)22/h1-9,26H,10-12H2,(H,23,28)
• InChIKey: PRSSGUCBTCSQJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-bromo-1-phenylethylidene)amino]-3-(2-hydroxyethyl)-1-[4-(trifluoromethoxy)phenyl]thiourea
• IUPAC Traditional name: 3-[(2-bromo-1-phenylethylidene)amino]-3-(2-hydroxyethyl)-1-[4-(trifluoromethoxy)phenyl]thiourea
• Synonyms: N1-[4-(trifluoromethoxy)phenyl]-2-(2-bromo-1-phenylethylidene)-1-(2-hydroxyethyl)hydrazine-1-carbothioamide

Database IDs

• MDL Number: MFCD00099156
• PubChem SID: 162082998
• PubChem CID: 9582316

CALCULATED PROPERTIES

• Acid pKa: 9.310635
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.43913
• LogD (pH = 7.4): 5.4341617
• Log P: 5.439199
• Molar Refractivity: 106.5025 cm^3
• Polarizability: 40.734314 Å^3
• Polar Surface Area: 57.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false