1-(4-(Trifluoromethoxy)phenyl)-3-benzoylthiourea

Base Information

• Chemical Name: 1-(4-(Trifluoromethoxy)phenyl)-3-benzoylthiourea
• CAS No.: 163490-80-0
• Molecular Formula: C15H11F3N2O2S
• Molecular Weight: 340.326
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID701186684
• Mol file: 163490-80-0.mol

Synonyms:163490-80-0;1-(4-(TRIFLUOROMETHOXY)PHENYL)-3-BENZOYLTHIOUREA;N-[[4-(trifluoromethoxy)phenyl]carbamothioyl]benzamide;3-benzoyl-1-[4-(trifluoromethoxy)phenyl]thiourea;N-((4-(Trifluoromethoxy)phenyl)carbamothioyl)benzamide;starbld0026832;DTXSID701186684;MFCD02662232;AKOS022169557;MS-8219;N-[Thioxo[[4-(trifluoromethoxy)phenyl]amino]methyl]benzamide

Chemical Property of 1-(4-(Trifluoromethoxy)phenyl)-3-benzoylthiourea

Chemical Property:

• PSA: 82.45000
• LogP: 4.17590
• XLogP3: 5.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 340.04933326
• Heavy Atom Count: 23
• Complexity: 417

Purity/Quality:

1-(4-(Trifluoromethoxy)phenyl)-3-benzoylthiourea ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)NC(=S)NC2=CC=C(C=C2)OC(F)(F)F

Technology Process of 1-(4-(Trifluoromethoxy)phenyl)-3-benzoylthiourea

There total 2 articles about 1-(4-(Trifluoromethoxy)phenyl)-3-benzoylthiourea 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: 92.0%

4-(trifluoromethoxy)aniline (461-82-5) + Benzoyl isothiocyanate (532-55-8) → N-(4-(trifluoromethoxy)phenylcarbamothioyl)benzamide (163490-80-0)

Guidance literature:

In acetone; Ambient temperature;

DOI:10.1021/jm960785c

Reference yield:

benzoyl chloride (98-88-4) → N-(4-(trifluoromethoxy)phenylcarbamothioyl)benzamide (163490-80-0)

Guidance literature:

Multi-step reaction with 2 steps

1: acetone / 0.25 h / Reflux

2: acetone / 0.5 h / Reflux

In acetone;

DOI:10.1016/j.ejmech.2014.07.025

Reference yield: 70.0%

N-(4-(trifluoromethoxy)phenylcarbamothioyl)benzamide (163490-80-0) → N-<4-(trifluoromethoxy)phenyl>thiourea (142229-74-1)

Guidance literature:

With sodium hydroxide; In tetrahydrofuran; for 3h; Heating;

DOI:10.1021/jm960785c

upstream raw materials:

4-(trifluoromethoxy)aniline

Benzoyl isothiocyanate

benzoyl chloride

Downstream raw materials:

N-<4-(trifluoromethoxy)phenyl>thiourea

4-(4-chlorophenyl)-N-(4-(trifluoromethoxy)phenyl)thiazol-2-amine