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

• ChemBase ID: 85571
• Molecular Formular: C18H19BrN4O4S
• Molecular Mass: 467.33686
• Monoisotopic Mass: 466.03103811
• SMILES: [N+](=O)(c1ccc(cc1)/C(=N/N(C(=S)Nc1ccc(cc1)OC)CCO)/CBr)[O-]
• Canonical SMILES: OCCN(C(=S)Nc1ccc(cc1)OC)/N=C(/c1ccc(cc1)[N+](=O)[O-])\CBr
• InChI: InChI=1S/C18H19BrN4O4S/c1-27-16-8-4-14(5-9-16)20-18(28)22(10-11-24)21-17(12-19)13-2-6-15(7-3-13)23(25)26/h2-9,24H,10-12H2,1H3,(H,20,28)
• InChIKey: INUQHSPYCZHUQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00099160
• PubChem SID: 162072687
• PubChem CID: 9582844

CALCULATED PROPERTIES

• Acid pKa: 9.329609
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7903342
• LogD (pH = 7.4): 3.785577
• Log P: 3.7904
• Molar Refractivity: 117.2201 cm^3
• Polarizability: 43.282333 Å^3
• Polar Surface Area: 102.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true