(5Z)-3-[4-(difluoromethoxy)phenyl]-5-{[4-(dimethylamino)phenyl]methylidene}-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 233445
• Molecular Formular: C19H17F2N3O2S
• Molecular Mass: 389.4189864
• Monoisotopic Mass: 389.10095424
• SMILES: N1(C(=S)N/C(=C\c2ccc(N(C)C)cc2)/C1=O)c1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)N1C(=S)N/C(=C\c2ccc(cc2)N(C)C)/C1=O)F
• InChI: InChI=1S/C19H17F2N3O2S/c1-23(2)13-5-3-12(4-6-13)11-16-17(25)24(19(27)22-16)14-7-9-15(10-8-14)26-18(20)21/h3-11,18H,1-2H3,(H,22,27)/b16-11-
• InChIKey: GNUUTPCKXKIRIN-WJDWOHSUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z)-3-[4-(difluoromethoxy)phenyl]-5-{[4-(dimethylamino)phenyl]methylidene}-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: (5Z)-3-[4-(difluoromethoxy)phenyl]-5-{[4-(dimethylamino)phenyl]methylidene}-2-sulfanylideneimidazolidin-4-one
• Synonyms: (5Z)-3-[4-(difluoromethoxy)phenyl]-5-[4-(dimethylamino)benzylidene]-2-thioxoimidazolidin-4-one

Database IDs

• MDL Number: MFCD03961621
• PubChem SID: 164289355
• PubChem CID: 2378277

CALCULATED PROPERTIES

• Acid pKa: 10.733262
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.280395
• LogD (pH = 7.4): 4.325331
• Log P: 4.3261375
• Molar Refractivity: 105.2934 cm^3
• Polarizability: 38.917408 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.43

Product Information

• Purity: 95%