1-Benzoyl-3-(4-cyanophenyl)thiourea

Base Information

• Chemical Name: 1-Benzoyl-3-(4-cyanophenyl)thiourea
• CAS No.: 1448-64-2
• Molecular Formula: C₁₅H₁₁N₃OS
• Molecular Weight: 281.338
• Hs Code.: 2930909899
• DSSTox Substance ID: DTXSID60358670
• Wikidata: Q82139416
• Mol file: 1448-64-2.mol

Synonyms:1-Benzoyl-3-(4-cyanophenyl)thiourea;1448-64-2;N-[(4-cyanophenyl)carbamothioyl]benzamide;3-benzoyl-1-(4-cyanophenyl)thiourea;DTXSID60358670;BAA44864;MFCD00587941;AKOS003422883;PS-7226;CS-0208039

Chemical Property of 1-Benzoyl-3-(4-cyanophenyl)thiourea

Chemical Property:

• Melting Point: 168-172
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 281.06228316
• Heavy Atom Count: 20
• Complexity: 401

Purity/Quality:

99% ^*data from raw suppliers

1-Benzoyl-3-(4-cyanophenyl)thiourea ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)NC(=S)NC2=CC=C(C=C2)C#N

Technology Process of 1-Benzoyl-3-(4-cyanophenyl)thiourea

There total 3 articles about 1-Benzoyl-3-(4-cyanophenyl)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: 79.0%

Benzoyl isothiocyanate (532-55-8) + 4-Aminobenzonitrile (873-74-5) → N-(4-cyanophenylcarbamothioyl)benzamide (1448-64-2)

Guidance literature:

In acetonitrile; at 20 ℃;

DOI:10.1016/j.tet.2015.10.048

Reference yield:

benzoyl chloride (98-88-4) → N-(4-cyanophenylcarbamothioyl)benzamide (1448-64-2)

Guidance literature:

Multi-step reaction with 2 steps

1: acetone / 1 h / 20 °C / Inert atmosphere

2: ethyl acetate / 2 h / Reflux

In ethyl acetate; acetone;

DOI:10.1039/c7md00354d

Reference yield:

→ N-(4-cyanophenylcarbamothioyl)benzamide (1448-64-2)

Guidance literature:

Benzoylchlorid, 1. Ammoniumrhodanid, Acn., Erwaermen, 2. 4-Amino-benzonitril, Erwaermen;

upstream raw materials:

Benzoyl isothiocyanate

4-Aminobenzonitrile

benzoyl chloride

Downstream raw materials:

4-cyanophenylthiourea