[4-(Trifluoromethyl)phenyl]thiourea

Base Information

• Chemical Name: [4-(Trifluoromethyl)phenyl]thiourea
• CAS No.: 1736-72-7
• Molecular Formula: C8H7F3N2S
• Molecular Weight: 220.218
• Hs Code.: 2930909090
• European Community (EC) Number: 623-887-1
• DSSTox Substance ID: DTXSID20380634
• Nikkaji Number: J265.468G
• Wikidata: Q82170980
• Mol file: 1736-72-7.mol

Synonyms:1736-72-7;[4-(Trifluoromethyl)phenyl]thiourea;1-(4-(Trifluoromethyl)phenyl)thiourea;1-[4-(Trifluoromethyl)phenyl]-2-thiourea;4-(trifluoromethyl)phenylthiourea;n-[4-(trifluoromethyl)phenyl]thiourea;Thiourea, [4-(trifluoromethyl)phenyl]-;1-[4-(trifluoromethyl)phenyl]thiourea;1-(4-(trifluoromethyl)phenyl)-2-thiourea;(4-trifluoromethyl-phenyl)-thiourea;Thiourea,N-[4-(trifluoromethyl)phenyl]-;Maybridge1_007906;SCHEMBL525759;SCHEMBL21963543;(4-trifluoromethylphenyl)thiourea;HMS563P08;N,N-Dimethoxycarbonylethylaniline;DTXSID20380634;4-(trifluoromethyl)phenyl thiourea;MFCD00041189;AKOS009140763;CCG-245543;CS-M-41758;SB79875;[4-(Trifluoromethyl)phenyl]thiourea, 97%;CS-0216572;FT-0616939;EN300-51536;A811546;SR-01000306823;10W-0866;J-010933;SR-01000306823-1;F0341-0133;Z271134298

Chemical Property of [4-(Trifluoromethyl)phenyl]thiourea

Chemical Property:

• Melting Point: 142-146 °C
• Boiling Point: 269.9 °C at 760 mmHg
• PKA: 12.33±0.70(Predicted)
• Flash Point: 117 °C
• PSA: 70.14000
• Density: 1.457 g/cm³
• LogP: 3.13420
• Storage Temp.: -20°C Freezer
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 220.02820389
• Heavy Atom Count: 14
• Complexity: 209

Purity/Quality:

99% ^*data from raw suppliers

[4-(Trifluoromethyl)phenyl]Thiourea ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38-43
• Safety Statements: 26-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(F)(F)F)NC(=S)N
• Uses: [4-(Trifluoromethyl)phenyl]thiourea is a reagent used in the synthesis of pharmaceuticals such as thiourea analogs as inhibitors of UT-A and UT-B transporters as well as 2-aminothiazole sphingosine inhibitors.

Technology Process of [4-(Trifluoromethyl)phenyl]thiourea

There total 13 articles about [4-(Trifluoromethyl)phenyl]thiourea 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: 100.0%

4-trifluoromethylphenylamine (455-14-1) + potassium thioacyanate (333-20-0) → 1-(4-(trifluoromethyl)phenyl)thiourea (1736-72-7)

Guidance literature:

With hydrogenchloride; In water; Heating / reflux;

Reference yield: 90.0%

N-((4-trifluoromethylphenyl)thiocarbamoyl)benzamide (117174-71-7) → 1-(4-(trifluoromethyl)phenyl)thiourea (1736-72-7)

Guidance literature:

With sodium hydroxide; at 80 - 85 ℃; for 0.2h;

DOI:10.1055/s-1988-27605

Reference yield: 90.0%

ammonium thiocyanate + 4-trifluoromethylphenylamine (455-14-1) → 1-(4-(trifluoromethyl)phenyl)thiourea (1736-72-7)

Guidance literature:

With hydrogenchloride; In water; at 80 ℃; for 20h;

upstream raw materials:

4-trifluoromethylphenylamine

N-((4-trifluoromethylphenyl)thiocarbamoyl)benzamide

ammonium thiocyanate

4-aminobenzotrifluoride hydrochloride

Downstream raw materials:

4-(4-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine

C₁₈H₁₂ClF₃N₂O₂S

4-phenyl-N-(4-(trifluoromethyl)phenyl)thiazol-2-amine

Refernces

• 1、 -. "4-PHENYL-N-(PHENYL)THIAZOL-2-AMINE DERIVATIVES AND RELATED COMPOUNDS AS ARYL HYDROCARBON RECEPTOR (AHR) AGONISTS FOR THE TREATMENT OF E.G. ANGIOGENESIS IMPLICATED OR INFLAMMATORY DISORDERS". . . Retrieved 2021/06/26.
• 2、 Wang, Rong,Hou, Shuang,Dong, Xiaojing,Chen, Daijie,Shao, Lei,Qian, Liujia,Li, Zhong,Xu, Xiaoyong. "Synergism of fused bicyclic 2-aminothiazolyl compounds with polymyxin B against: Klebsiella pneumoniae". supporting information. p. 2060 - 2066. Retrieved 2017/11/22.