5-[(4-Nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

Base Information

• Chemical Name: 5-[(4-Nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• CAS No.: 27430-12-2
• Molecular Formula: C11H7 N3 O4 S
• Molecular Weight: 277.26
• NSC Number: 89381
• DSSTox Substance ID: DTXSID70350347
• Nikkaji Number: J3.156.886B
• ChEMBL ID: CHEMBL408042

Synonyms:CHEMBL408042;27430-12-2;NSC89381;NCIOpen2_005724;DTXSID70350347;BDBM50375188;NSC-89381;STL281768;5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione;AKOS000519646;AKOS002984217;SR-01000360868;SR-01000360868-1;5-(4-nitrobenzylidene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione

Chemical Property of 5-[(4-Nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

Chemical Property:

• Vapor Pressure: 1.13E-09mmHg at 25°C
• Boiling Point: 470.9°Cat760mmHg
• Flash Point: 238.6°C
• Density: 1.6g/cm³
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 277.01572689
• Heavy Atom Count: 19
• Complexity: 453

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C=C2C(=O)NC(=S)NC2=O)[N+](=O)[O-]

Technology Process of 5-[(4-Nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

There total 4 articles about 5-[(4-Nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione 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: 94.0%

4,6-dihydroxy-2-mercaptopyrimidine (504-17-6,157796-99-1,924832-30-4) + 4-nitrobenzaldehdye (555-16-8) → 5-[(4'-nitrophenyl)methylidene]-2-thioxodihydropyrimidine-4,6(1H,5H)-dione (27430-12-2)

Guidance literature:

With triethylamine; In ethanol; for 0.25h; Reflux;

DOI:10.1134/S1070363209110218

Reference yield: 53.4%

→ 5-[(4'-nitrophenyl)methylidene]-2-thioxodihydropyrimidine-4,6(1H,5H)-dione (27430-12-2)

Guidance literature:

In ethanol; water; at 20 ℃; for 4h;

Reference yield:

4,6-dihydroxy-2-mercaptopyrimidine (504-17-6,157796-99-1,924832-30-4) + 4-nitrobenzaldehdye (555-16-8) → 5-(4-nitrophenyl)-2,2'-dithioxo-1,5-dihydro-2H,2'H-spiro[furo[2,3-d]pyrimidine-6,5'-pyrimidine]-4,4',6'(1'H,3H,3'H)-trione + 5-[(4'-nitrophenyl)methylidene]-2-thioxodihydropyrimidine-4,6(1H,5H)-dione (27430-12-2)

Guidance literature:

With bromocyane; L-Tartaric acid; In methanol; at 0 - 20 ℃; screw cap tube;

DOI:10.5012/bkcs.2011.32.9.3382

upstream raw materials:

4,6-dihydroxy-2-mercaptopyrimidine

4-nitrobenzaldehdye

Downstream raw materials:

(5Z)-2-(benzylthio)-5-(4-nitrobenzylidene)pyrimidine-4,6(1H,5H)-dione

C₂₉H₂₅N₅O₆S

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