2(5H)-Pyrimidinethione, 4,6-dihydroxy-S-piperonylidene-

Base Information

• Chemical Name: 2(5H)-Pyrimidinethione, 4,6-dihydroxy-S-piperonylidene-
• CAS No.: 74051-76-6
• Molecular Formula: C12H8N2O4S
• Molecular Weight: 276.27
• Hs Code.: 2934999090
• NSC Number: 89379
• UNII: 0FK14N4MJ0
• DSSTox Substance ID: DTXSID90224975
• Nikkaji Number: J87.004H
• Mol file: 74051-76-6.mol

Synonyms:74051-76-6;5-Piperonylidene-2-thiobarbituric acid;2(5H)-Pyrimidinethione, 4,6-dihydroxy-S-piperonylidene-;Barbituric acid, 5-piperonylidene-2-thio-;4,6-Dihydroxy-5-piperonylidene-2(5H)-pyrimidinethione;0FK14N4MJ0;NSC-89379;2-Thioxo-5-(1,3-benzodioxole-5-ylmethylene)hexahydropyrimidine-4,6-dione;NSC 89379;BRN 0274353;NSC89379;5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione;4,6(1H,5H)-Pyrimidinedione, 5-(1,3-benzodioxol-5-ylmethylene)dihydro-2-thioxo-;NCIOpen2_005740;UNII-0FK14N4MJ0;4-27-00-08857 (Beilstein Handbook Reference);SCHEMBL22406293;DTXSID90224975;STK742506;AKOS000519648;CS-0331177;2(5H)-Pyrimidinethione,6-dihydroxy-S-piperonylidene-;WLN: T56 BO DO CHJ G1U- ET6NYN EYJ BS DQ FQ;4,5H)-Pyrimidinedione, 5-(1,3-benzodioxol-5-ylmethylene)dihydro-2-thioxo-;5-(1,3-BENZODIOXOL-5-YLMETHYLENE)-2-THIOXODIHYDRO-4,6(1H,5H)-PYRIMIDINEDIONE;5-(1,3-benzodioxol-5-ylmethylidene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione;5-(Benzo[d][1,3]dioxol-5-ylmethylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione

Chemical Property of 2(5H)-Pyrimidinethione, 4,6-dihydroxy-S-piperonylidene-

Chemical Property:

• PSA: 108.75000
• Density: 1.62g/cm³
• LogP: 0.98720
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 276.02047791
• Heavy Atom Count: 19
• Complexity: 454

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1OC2=C(O1)C=C(C=C2)C=C3C(=O)NC(=S)NC3=O

Technology Process of 2(5H)-Pyrimidinethione, 4,6-dihydroxy-S-piperonylidene-

There total 2 articles about 2(5H)-Pyrimidinethione, 4,6-dihydroxy-S-piperonylidene- 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: 98.0%

4,6-dihydroxy-2-mercaptopyrimidine (504-17-6,157796-99-1,924832-30-4) + piperonal (120-57-0,30024-74-9) → 5-(benzo[d][1,3]dioxol-5-ylmethylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione (74051-76-6)

Guidance literature:

With ethylammonium nitrate; at 20 ℃; for 0.166667h;

DOI:10.1081/SCC-200043210

Reference yield:

piperonal (120-57-0,30024-74-9) + 4-thioxodihydro-2,6(1H,5H)-pyrimidinedione (15998-99-9) → 5-(benzo[d][1,3]dioxol-5-ylmethylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione (74051-76-6)

Guidance literature:

With hydrogenchloride;

Reference yield:

5-(benzo[d][1,3]dioxol-5-ylmethylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione (74051-76-6) → 5-<(3,4-methylenedioxyphenyl) methylene>-2,4,6 (1H,3H,5H)pyrimidinetrione (4551-03-5)

Guidance literature:

With potassium hydroxide; dihydrogen peroxide;

upstream raw materials:

4,6-dihydroxy-2-mercaptopyrimidine

piperonal

4-thioxodihydro-2,6(1H,5H)-pyrimidinedione

Downstream raw materials:

5-<(3,4-methylenedioxyphenyl) methylene>-2,4,6 (1H,3H,5H)pyrimidinetrione