3-{[2-bromo-1-(4-methylphenyl)ethylidene]amino}-3-(2-hydroxyethyl)-1-(4-methoxyphenyl)thiourea

• ChemBase ID: 85572
• Molecular Formular: C19H22BrN3O2S
• Molecular Mass: 436.36588
• Monoisotopic Mass: 435.06160996
• SMILES: N(=C(\c1ccc(cc1)C)/CBr)/N(C(=S)Nc1ccc(cc1)OC)CCO
• Canonical SMILES: OCCN(C(=S)Nc1ccc(cc1)OC)/N=C(/c1ccc(cc1)C)\CBr
• InChI: InChI=1S/C19H22BrN3O2S/c1-14-3-5-15(6-4-14)18(13-20)22-23(11-12-24)19(26)21-16-7-9-17(25-2)10-8-16/h3-10,24H,11-13H2,1-2H3,(H,21,26)
• InChIKey: BCKMOJQDDZGXFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-bromo-1-(4-methylphenyl)ethylidene]amino}-3-(2-hydroxyethyl)-1-(4-methoxyphenyl)thiourea
• IUPAC Traditional name: 3-{[2-bromo-1-(4-methylphenyl)ethylidene]amino}-3-(2-hydroxyethyl)-1-(4-methoxyphenyl)thiourea
• Synonyms: N1-(4-methoxyphenyl)-2-[2-bromo-1-(4-methylphenyl)ethylidene]-1-(2-hydroxyethyl)hydrazine-1-carbothioamide

Database IDs

• MDL Number: MFCD00099487
• PubChem SID: 162072688
• PubChem CID: 9582845

CALCULATED PROPERTIES

• Acid pKa: 9.329609
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.3637443
• LogD (pH = 7.4): 4.359014
• Log P: 4.3638372
• Molar Refractivity: 114.9366 cm^3
• Polarizability: 43.06099 Å^3
• Polar Surface Area: 57.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true