(4E)-1-phenyl-2-sulfanyl-4-(thiophen-2-ylmethylidene)-4,5-dihydro-1H-imidazol-5-one

• ChemBase ID: 36762
• Molecular Formular: C14H10N2OS2
• Molecular Mass: 286.372
• Monoisotopic Mass: 286.02345495
• SMILES: N1(C(=N/C(=C/c2sccc2)/C1=O)S)c1ccccc1
• Canonical SMILES: SC1=N/C(=C/c2cccs2)/C(=O)N1c1ccccc1
• InChI: InChI=1S/C14H10N2OS2/c17-13-12(9-11-7-4-8-19-11)15-14(18)16(13)10-5-2-1-3-6-10/h1-9H,(H,15,18)/b12-9+
• InChIKey: VOBGCINEIKSOFY-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-1-phenyl-2-sulfanyl-4-(thiophen-2-ylmethylidene)-4,5-dihydro-1H-imidazol-5-one
• IUPAC Traditional name: (5E)-3-phenyl-2-sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
• Synonyms: (5E)-2-Mercapto-3-phenyl-5-(2-thienylmethylene)-3,5-dihydro-4H-imidazol-4-one

Database IDs

• MDL Number: MFCD12028016
• PubChem SID: 161000069
• PubChem CID: 1803254

CALCULATED PROPERTIES

• Acid pKa: 6.1033154
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.716198
• LogD (pH = 7.4): 2.871701
• Log P: 3.8051372
• Molar Refractivity: 79.9404 cm^3
• Polarizability: 30.05394 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false