1-(4-Methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

Base Information

• Chemical Name: 1-(4-Methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• CAS No.: 28921-28-0
• Molecular Formula: C₁₁H₁₀N₂O₂S
• Molecular Weight: 234.279
• DSSTox Substance ID: DTXSID00353725
• Wikidata: Q82131469
• Mol file: 28921-28-0.mol

Synonyms:28921-28-0;1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione;1-(4-methylphenyl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione;1-(4-Methylphenyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione;4,6(1H,5H)-Pyrimidinedione, dihydro-1-(4-methylphenyl)-2-thioxo-;CBMicro_010128;Oprea1_110823;SCHEMBL124716;DTXSID00353725;HMS1614G03;SMSF0013137;STL371728;N-(4-methylphenyl)thiobarbituric acid;AKOS000323924;CB13051;BIM-0010053.P001;CS-0116610;EU-0046108;1-(4-Methylphenyl)-2-sulfanylidenedihydropyrimidine-4,6(1H,5H)-dione

Chemical Property of 1-(4-Methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

Chemical Property:

• PSA: 84.99000
• Density: 1.40±0.1 g/cm3(Predicted)
• LogP: 1.47370
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 234.04629874
• Heavy Atom Count: 16
• Complexity: 335

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)N2C(=O)CC(=O)NC2=S

Technology Process of 1-(4-Methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

There total 1 articles about 1-(4-Methylphenyl)-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:

p-methylphenylthiourea (622-52-6) + diethyl malonate (105-53-3) → 1-(p-Tolyl)-2-thiobarbituric acid (28921-28-0)

Guidance literature:

DOI:10.1023/A:1014821016904

Reference yield: 85.0%

phenylcyanamide hydrochloride (64119-04-6) + 1-(p-Tolyl)-2-thiobarbituric acid (28921-28-0) → S-((Phenylamino)formimidoyl)-1-(p-tolyl)-2-thiobarbituric acid hydrochloride (93085-00-8)

Guidance literature:

In acetone;

DOI:10.1021/je00039a038

Reference yield: 82.0%

C8H9ClN2 (64119-05-7) + 1-(p-Tolyl)-2-thiobarbituric acid (28921-28-0) → 2-(4,6-Dioxo-1-p-tolyl-1,4,5,6-tetrahydro-pyrimidin-2-yl)-1-o-tolyl-isothiourea; hydrochloride (93085-01-9)

Guidance literature:

In acetone;

DOI:10.1021/je00039a038

upstream raw materials:

p-methylphenylthiourea

diethyl malonate

Downstream raw materials:

2-(4,6-Dioxo-1-p-tolyl-1,4,5,6-tetrahydro-pyrimidin-2-yl)-1-(4-methoxy-phenyl)-isothiourea; hydrochloride

S-((Phenylamino)formimidoyl)-1-(p-tolyl)-2-thiobarbituric acid hydrochloride

2-(4,6-Dioxo-1-p-tolyl-1,4,5,6-tetrahydro-pyrimidin-2-yl)-1-p-tolyl-isothiourea; hydrochloride

1-(4-Chloro-phenyl)-2-(4,6-dioxo-1-p-tolyl-1,4,5,6-tetrahydro-pyrimidin-2-yl)-isothiourea; hydrochloride