4-[(4,6-Dimethylpyrimidin-2-yl)thio]aniline

Base Information

• Chemical Name: 4-[(4,6-Dimethylpyrimidin-2-yl)thio]aniline
• CAS No.: 102243-12-9
• Molecular Formula: C12H13N3S
• Molecular Weight: 231.321
• Hs Code.: 2933599590
• European Community (EC) Number: 674-444-4
• DSSTox Substance ID: DTXSID80372090
• Wikidata: Q82159677
• Mol file: 102243-12-9.mol

Synonyms:102243-12-9;4-[(4,6-dimethylpyrimidin-2-yl)thio]aniline;4-((4,6-DIMETHYLPYRIMIDIN-2-YL)THIO)ANILINE;4-(4,6-dimethylpyrimidin-2-yl)sulfanylaniline;2[(4-aminophenyl)thio]-4,6-dimethylpyrimidine;4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]aniline;2-[(4-aminophenyl)thio]-4,6-dimethylpyrimidine;Peakdale1_000234;SCHEMBL10560991;HMS518K14;DTXSID80372090;FPLNYQRUEFPJPX-UHFFFAOYSA-N;MFCD00203030;AKOS001354686;PS-5428;SB57854;NCGC00320491-01;4-(4,6-dimethylpyrimidin-2-ylthio)aniline;CS-0078703;FT-0642478;EN300-26499;AB01315839-02;A896840;SR-01000385189;2-(4-aminophenylmercapto)-4,6-dimethyl-pyrimidine;SR-01000385189-1;Z223464242;4-[(4,6-dimethylpyrimidin-2-yl)thio]aniline, AldrichCPR

Chemical Property of 4-[(4,6-Dimethylpyrimidin-2-yl)thio]aniline

Chemical Property:

• Vapor Pressure: 2.81E-06mmHg at 25°C
• Melting Point: 176-180 °C
• Refractive Index: 1.616
• Boiling Point: 462.2 °C at 760 mmHg
• PKA: 3.85±0.10(Predicted)
• Flash Point: 233.3 °C
• Density: 1.24 g/cm³
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 231.08301860
• Heavy Atom Count: 16
• Complexity: 206

Purity/Quality:

98%min ^*data from raw suppliers

2[(4-Aminophenyl)thio]-4,6-dimethylpyrimidine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=NC(=N1)SC2=CC=C(C=C2)N)C

Technology Process of 4-[(4,6-Dimethylpyrimidin-2-yl)thio]aniline

There total 3 articles about 4-[(4,6-Dimethylpyrimidin-2-yl)thio]aniline 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: 86.6%

→ 4-(4,6-dimethyl-pyrimid-2-ylmercapto)-aniline (102243-12-9)

Guidance literature:

With potassium carbonate; In acetonitrile; at 80 ℃; for 20h; Inert atmosphere;

Reference yield: 75.0%

4,6-dimethyl-2-methylsulfonylpyrimidine (35144-22-0) + 4-aminotiophenol (1193-02-8) → 4-(4,6-dimethyl-pyrimid-2-ylmercapto)-aniline (102243-12-9)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 100 ℃; for 2h;

DOI:10.1016/j.ejmech.2010.11.026

Reference yield:

2-(4-nitro-phenyl-mercapto)-4,6-dimethyl-pyrimidine (28176-19-4) → 4-(4,6-dimethyl-pyrimid-2-ylmercapto)-aniline (102243-12-9)

Guidance literature:

With hydrogenchloride; sodium hydroxide; In ethanol; water; iron;

upstream raw materials:

2-(4-nitro-phenyl-mercapto)-4,6-dimethyl-pyrimidine

4,6-dimethyl-2-methylsulfonylpyrimidine

4-aminotiophenol

Downstream raw materials:

1-(4-(4,6-dimethylpyrimidin-2-ylthio)phenyl)-3-m-tolylurea

1-(4-chlorophenyl)-3-(4-(4,6-dimethylpyrimidin-2-ylthio)phenyl)urea

1-(4-(4,6-dimethylpyrimidin-2-ylthio)phenyl)-3-(4-fluorophenyl)urea

1-(4-(4,6-dimethylpyrimidin-2-ylthio)phenyl)-3-(4-(trifluoromethoxy)phenyl)urea

Refernces

• 1、 Jin, Chuanfei,Liang, Yong-Ju,He, Hongwu,Fu, Liwu. "Synthesis and antitumor activity of ureas containing pyrimidinyl group". experimental part. p. 429 - 432. Retrieved 2011/02/25.