(5E)-5-{[4-(diethylamino)phenyl]methylidene}-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 231568
• Molecular Formular: C14H17N3OS
• Molecular Mass: 275.36928
• Monoisotopic Mass: 275.10923318
• SMILES: N1C(=S)N/C(=C/c2ccc(N(CC)CC)cc2)/C1=O
• Canonical SMILES: CCN(c1ccc(cc1)/C=C\1/NC(=S)NC1=O)CC
• InChI: InChI=1S/C14H17N3OS/c1-3-17(4-2)11-7-5-10(6-8-11)9-12-13(18)16-14(19)15-12/h5-9H,3-4H2,1-2H3,(H2,15,16,18,19)/b12-9+
• InChIKey: RHTNYOJDJNSDCD-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-5-{[4-(diethylamino)phenyl]methylidene}-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: (5E)-5-{[4-(diethylamino)phenyl]methylidene}-2-sulfanylideneimidazolidin-4-one
• Synonyms: 5-(4-Diethylamino-benzylidene)-2-thioxo-imidazolidin-4-one

Database IDs

• CAS Number: 51009-65-5
• MDL Number: MFCD00479456
• PubChem SID: 164287478
• PubChem CID: 745588

CALCULATED PROPERTIES

• Acid pKa: 7.8550935
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1374097
• LogD (pH = 7.4): 2.255618
• Log P: 2.3890321
• Molar Refractivity: 83.6442 cm^3
• Polarizability: 31.089218 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.812

Product Information

• Purity: 95%