4,4,6-Trimethyl-1-(4-nitrophenyl)pyrimidine-2-thiol

Base Information

• Chemical Name: 4,4,6-Trimethyl-1-(4-nitrophenyl)pyrimidine-2-thiol
• CAS No.: 21038-75-5
• Molecular Formula: C13H15 N3 O2 S
• Molecular Weight: 277.3421
• NSC Number: 3758
• DSSTox Substance ID: DTXSID00388299
• Nikkaji Number: J614.236B
• ChEMBL ID: CHEMBL1731570
• Mol file: 21038-75-5.mol

Synonyms:MLS002637714;21038-75-5;NSC3758;CHEMBL1731570;DTXSID00388299;HMS3085M23;NSC-3758;STL324105;AKOS000735978;AKOS016024912;SMR001547236;4,4,6-trimethyl-1-(4-nitrophenyl)pyrimidine-2-thiol;1-(4-Nitrophenyl)-4,4,6-trimethyl-1,4-dihydropyrimidine-2(3H)-thione;2-Pyrimidinethiol, 1,4-dihydro-4,4,6-trimethyl-1-(p-nitro-phenyl)-;4,4,6-trimethyl-1-(4-nitrophenyl)-3,4-dihydropyrimidine-2(1H)-thione

Chemical Property of 4,4,6-Trimethyl-1-(4-nitrophenyl)pyrimidine-2-thiol

Chemical Property:

• Vapor Pressure: 9.46E-07mmHg at 25°C
• Boiling Point: 404.4°Cat760mmHg
• Flash Point: 198.4°C
• Density: 1.31g/cm³
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 277.08849790
• Heavy Atom Count: 19
• Complexity: 420

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: CC1=CC(NC(=S)N1C2=CC=C(C=C2)[N+](=O)[O-])(C)C

Technology Process of 4,4,6-Trimethyl-1-(4-nitrophenyl)pyrimidine-2-thiol

There total 5 articles about 4,4,6-Trimethyl-1-(4-nitrophenyl)pyrimidine-2-thiol 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: 90.0%

4-methyl-pent-3-en-2-one (141-79-7) + ammonium thiocyanate (1147550-11-5) + 4-nitro-aniline (100-01-6,104810-17-5) → 4,4,6-trimethyl-1-(4-nitrophenyl)-3,4-dihydropyrimidine-2(1H)-thione (21038-75-5)

Guidance literature:

With hydrogenchloride; In water; 1.) 25 deg C, 0.5 h, 2.) reflux, 3 h;

DOI:10.1055/s-1982-30073

Reference yield: 78.0%

4-methyl-pent-3-en-2-one (141-79-7) + potassium thioacyanate (333-20-0) + 4-nitro-aniline (100-01-6,104810-17-5) → 4,4,6-trimethyl-1-(4-nitrophenyl)-3,4-dihydropyrimidine-2(1H)-thione (21038-75-5)

Guidance literature:

With hydrogenchloride; In water; at 50 - 60 ℃;

DOI:10.1002/jccs.201600805

Reference yield: 67.0%

4-nitro-aniline (100-01-6,104810-17-5) + 4-isothiocyanato-4-methylpentan-2-one (27248-25-5) → 4,4,6-trimethyl-1-(4-nitrophenyl)-3,4-dihydropyrimidine-2(1H)-thione (21038-75-5)

Guidance literature:

In ethyl acetate; for 3h; Ambient temperature;

upstream raw materials:

4-nitro-aniline

4-isothiocyanato-4-methylpentan-2-one

4-methyl-pent-3-en-2-one

ammonium thiocyanate