(4S)-4-methyl-2-(methylsulfanyl)-4-phenyl-1-(phenylamino)-4,5-dihydro-1H-imidazol-5-one

• ChemBase ID: 127395
• Molecular Formular: C17H17N3OS
• Molecular Mass: 311.40138
• Monoisotopic Mass: 311.10923318
• SMILES: O=C1N(Nc2ccccc2)C(=N[C@]1(c1ccccc1)C)SC
• Canonical SMILES: CSC1=N[C@@](C(=O)N1Nc1ccccc1)(C)c1ccccc1
• InChI: InChI=1S/C17H17N3OS/c1-17(13-9-5-3-6-10-13)15(21)20(16(18-17)22-2)19-14-11-7-4-8-12-14/h3-12,19H,1-2H3/t17-/m0/s1
• InChIKey: LMVPQMGRYSRMIW-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-methyl-2-(methylsulfanyl)-4-phenyl-1-(phenylamino)-4,5-dihydro-1H-imidazol-5-one
• IUPAC Traditional name: fenamidone
• Synonyms: Fenamidone; (S)-1-Anilino-4-methyl-2-methylthio-4-phenyl-2-imidazolin-5-one; Fenamidone; (S)-1-苯氨基-4-甲基-2-甲硫基-4-苯基-2-咪唑啉-5-酮; 咪唑菌酮

Database IDs

• CAS Number: 161326-34-7
• MDL Number: MFCD03792823
• PubChem SID: 24860657; 162221716
• PubChem CID: 10403199
• Chemspider ID: 8578637
• Unique Ingredient Identifier: DN24MG2Z5E
• Wikipedia Title: Fenamidone

CALCULATED PROPERTIES

• Acid pKa: 15.338636
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7412925
• LogD (pH = 7.4): 4.7413054
• Log P: 4.741306
• Molar Refractivity: 91.0976 cm^3
• Polarizability: 34.560104 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C17H17N3OS

DETAILS

Sigma Aldrich - 33965

Legal Information
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