2(1H)-Pyrimidinethione, 5-(2,4-dichlorophenoxy)tetrahydro-

Base Information

• Chemical Name: 2(1H)-Pyrimidinethione, 5-(2,4-dichlorophenoxy)tetrahydro-
• CAS No.: 676167-21-8
• Molecular Formula: C10H10 Cl2 N2 O S
• Molecular Weight: 277.174
• DSSTox Substance ID: DTXSID40477631
• Nikkaji Number: J2.026.910C
• Wikidata: Q82310436
• Mol file: 676167-21-8.mol

Synonyms:676167-21-8;2(1H)-Pyrimidinethione, 5-(2,4-dichlorophenoxy)tetrahydro-;DTXSID40477631

Chemical Property of 2(1H)-Pyrimidinethione, 5-(2,4-dichlorophenoxy)tetrahydro-

Chemical Property:

• Vapor Pressure: 3.28E-06mmHg at 25°C
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 275.9890895
• Heavy Atom Count: 16
• Complexity: 257

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: C1C(CNC(=S)N1)OC2=C(C=C(C=C2)Cl)Cl

Technology Process of 2(1H)-Pyrimidinethione, 5-(2,4-dichlorophenoxy)tetrahydro-

There total 2 articles about 2(1H)-Pyrimidinethione, 5-(2,4-dichlorophenoxy)tetrahydro- 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: 70.0%

carbon disulfide (75-15-0,12122-00-8) + 2-(2,4-dichlorophenoxy)propane-1,3-diamine (676167-18-3) → 5-(2,4-dichlorophenoxy)-3,4,5,6-tetrahydropyrimidine-2(1H)-thione (676167-21-8)

Guidance literature:

In ethanol; at 140 ℃; for 0.0555556h; microwave irradiation;

DOI:10.1021/jo030338m

Reference yield:

1,3-dichloro-4-fluorobenzene (1435-48-9) → 5-(2,4-dichlorophenoxy)-3,4,5,6-tetrahydropyrimidine-2(1H)-thione (676167-21-8)

Guidance literature:

Multi-step reaction with 2 steps

1.1: NaH / N,N-dimethyl-acetamide

1.2: 54 percent / N,N-dimethyl-acetamide / 0.07 h / 170 °C / microwave irradiation

2.1: 70 percent / ethanol / 0.06 h / 140 °C / microwave irradiation

With sodium hydride; In ethanol; N,N-dimethyl acetamide;

DOI:10.1021/jo030338m

Reference yield: 93.0%

1-chloro-4-(2-chloroethoxy)-benzene (13001-28-0) + 5-(2,4-dichlorophenoxy)-3,4,5,6-tetrahydropyrimidine-2(1H)-thione (676167-21-8) → 2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(2,4-dichlorophenoxy)-1,4,5,6-tetrahydropyrimidine

Guidance literature:

With potassium iodide; In acetonitrile; at 160 ℃; for 0.277778h; microwave irradiation;

DOI:10.1021/jo030338m

upstream raw materials:

carbon disulfide

2-(2,4-dichlorophenoxy)propane-1,3-diamine

1,3-dichloro-4-fluorobenzene