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

• ChemBase ID: 231868
• Molecular Formular: C12H13N3OS
• Molecular Mass: 247.31612
• Monoisotopic Mass: 247.07793305
• SMILES: N1C(=S)N/C(=C/c2ccc(N(C)C)cc2)/C1=O
• Canonical SMILES: CN(c1ccc(cc1)/C=C\1/NC(=S)NC1=O)C
• InChI: InChI=1S/C12H13N3OS/c1-15(2)9-5-3-8(4-6-9)7-10-11(16)14-12(17)13-10/h3-7H,1-2H3,(H2,13,14,16,17)/b10-7+
• InChIKey: JDEZMVXJIDKERE-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 41250-31-1
• MDL Number: MFCD00450950
• PubChem SID: 164287778
• PubChem CID: 739326

CALCULATED PROPERTIES

• Acid pKa: 7.8538136
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6275374
• LogD (pH = 7.4): 1.5456079
• Log P: 1.6754162
• Molar Refractivity: 74.147 cm^3
• Polarizability: 27.40193 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.754

Product Information

• Purity: 95%