5-[(E)-3-[4-(Dimethylamino)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

Base Information

• Chemical Name: 5-[(E)-3-[4-(Dimethylamino)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• CAS No.: 51325-80-5
• Molecular Formula: C15H15N3O2S
• Molecular Weight: 301.3635
• NSC Number: 353879
• Nikkaji Number: J3.059.790G
• Pharos Ligand ID: RRHK9B52A5BQ
• ChEMBL ID: CHEMBL257930

Synonyms:51325-80-5;5-[(E)-3-[4-(Dimethylamino)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione;CHEMBL257930;5-(3-(4-(Dimethylamino)phenyl)allylidene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione;NSC353879;BDBM50375162;AKOS030555699;NSC-353879;1,2-Dihydro-2-thioxo-5-[3-[4-(dimethylamino)phenyl]-2-propene-1-ylidene]pyrimidine-4,6(3H,5H)-dione

Chemical Property of 5-[(E)-3-[4-(Dimethylamino)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• Density: 1.33g/cm³
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 301.08849790
• Heavy Atom Count: 21
• Complexity: 481

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN(C)C1=CC=C(C=C1)C=CC=C2C(=O)NC(=S)NC2=O
• Isomeric SMILES: CN(C)C1=CC=C(C=C1)/C=C/C=C2C(=O)NC(=S)NC2=O

Technology Process of 5-[(E)-3-[4-(Dimethylamino)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

There total 3 articles about 5-[(E)-3-[4-(Dimethylamino)phenyl]prop-2-enylidene]-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: 93.6%

4,6-dihydroxy-2-mercaptopyrimidine (504-17-6,157796-99-1,924832-30-4) + 3-(4-dimethylamino-phenyl)-propenal (20432-35-3,6203-18-5) → (E)-5-(3-(4-(dimethylamino)phenyl)allylidene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione (51325-80-5)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; for 0.166667h; Reflux;

DOI:10.1039/c5cc03662c

Reference yield:

(E)-5-(3-(4-(dimethylamino)phenyl)allylidene)-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione → (E)-5-(3-(4-(dimethylamino)phenyl)allylidene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione (51325-80-5)

Guidance literature:

Multi-step reaction with 2 steps

1: tetrabutyl ammonium fluoride / dimethylsulfoxide-d6

With tetrabutyl ammonium fluoride; In dimethylsulfoxide-d6; 2: Knoevenagel condensation;

DOI:10.1039/c2nj20835k

Reference yield:

→ 5-[3-(4-dimethylamino-phenyl)-allylidene]-2-thioxo-dihydro-pyrimidine-4,6-dione (51325-80-5)

Guidance literature:

Thiobarbitursaeure, p-Dimethylaminozimtaldehyd, Me.;

upstream raw materials:

4,6-dihydroxy-2-mercaptopyrimidine

3-(4-dimethylamino-phenyl)-propenal

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