5-((4-Nitrophenyl)methylene)-3-phenyl-2-thioxo-4-imidazolidinone

Base Information

• Chemical Name: 5-((4-Nitrophenyl)methylene)-3-phenyl-2-thioxo-4-imidazolidinone
• CAS No.: 53514-58-2
• Molecular Formula: C16H11N3O3S
• Molecular Weight: 325.3418
• Wikidata: Q76304276
• Mol file: 53514-58-2.mol

Synonyms:5-((4-Nitrophenyl)methylene)-3-phenyl-2-thioxo-4-imidazolidinone;BRN 0040201;53514-58-2;(5Z)-5-[(4-nitrophenyl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one;3-Fenylo-5-(4'-nitrobenzylideno)-2-tiohydantoine [Polish];4-IMIDAZOLIDINONE, 5-((4-NITROPHENYL)METHYLENE)-3-PHENYL-2-THIOXO-;3-Fenylo-5-(4'-nitrobenzylideno)-2-tiohydantoine;C16H11N3O3S;SMSF0003988;CB15676;LS-79550;BIM-0012330.P001;SR-01000197324;SR-01000197324-1;5-(4-nitrobenzylidene)-3-phenyl-2-thioxo-4-imidazolidinone

Chemical Property of 5-((4-Nitrophenyl)methylene)-3-phenyl-2-thioxo-4-imidazolidinone

Chemical Property:

• Vapor Pressure: 5.73E-09mmHg at 25°C
• Melting Point: 236-237 °C(Solv: acetic acid (64-19-7); ethanol (64-17-5))
• Boiling Point: 469°Cat760mmHg
• PKA: 10.01±0.20(Predicted)
• Flash Point: 237.4°C
• PSA: 117.29000
• Density: 1.49g/cm³
• LogP: 3.29210
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 325.05211239
• Heavy Atom Count: 23
• Complexity: 529

Purity/Quality:

98%min ^*data from raw suppliers

(5E)-2-Mercapto-5-(4-nitrobenzylidene)-3-phenyl-3,5-dihydro-4H-imidazol-4-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)N2C(=O)C(=CC3=CC=C(C=C3)[N+](=O)[O-])NC2=S
• Isomeric SMILES: C1=CC=C(C=C1)N2C(=O)/C(=C/C3=CC=C(C=C3)[N+](=O)[O-])/NC2=S

Technology Process of 5-((4-Nitrophenyl)methylene)-3-phenyl-2-thioxo-4-imidazolidinone

There total 3 articles about 5-((4-Nitrophenyl)methylene)-3-phenyl-2-thioxo-4-imidazolidinone which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 50.0%

3-phenyl-2-thioxoimidazolidin-4-one (2010-15-3) + 4-Nitrobenzylidenemalononitrile (2700-23-4) → 5-(4-nitro-benzylidene)-3-phenyl-2-thioxo-imidazolidin-4-one (53514-58-2) + 5-Amino-7-(4-nitro-phenyl)-1-oxo-2-phenyl-3-thioxo-2,3,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-6-carbonitrile (82754-78-7)

Guidance literature:

With piperidine; In ethanol; for 5h; Heating;

DOI:10.1055/s-1982-29857

Reference yield:

4-nitrobenzaldehdye (555-16-8) → 5-(4-nitro-benzylidene)-3-phenyl-2-thioxo-imidazolidin-4-one (53514-58-2)

Guidance literature:

With sodium acetate; acetic acid;

Reference yield:

→ 5-(4-nitro-benzylidene)-3-phenyl-2-thioxo-imidazolidin-4-one (53514-58-2)

Guidance literature:

3-Phenyl-2-thio-hydantoin, p-Nitrobenzaldehyd, Acetanhydrid, wasserfreies Natriumacetat, in Eg., Erwaermen 5 h;

upstream raw materials:

3-phenyl-2-thioxoimidazolidin-4-one

4-Nitrobenzylidenemalononitrile

4-nitrobenzaldehdye

Downstream raw materials:

5-Amino-7-(4-nitro-phenyl)-1-oxo-2-phenyl-3-thioxo-2,3,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-6-carbonitrile

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