Benzoylthiourea

Base Information

• Chemical Name: Benzoylthiourea
• CAS No.: 614-23-3
• Molecular Formula: C8H8N2OS
• Molecular Weight: 180.23
• Hs Code.: 2930909899
• European Community (EC) Number: 449-480-7,673-552-9
• NSC Number: 5784
• UNII: 12K7CS1DAM
• DSSTox Substance ID: DTXSID90210318
• Nikkaji Number: J54.236I
• ChEMBL ID: CHEMBL1446206
• Mol file: 614-23-3.mol

Synonyms:N-benzoylthiourea

Chemical Property of Benzoylthiourea

Chemical Property:

• Vapor Pressure: 0.000336mmHg at 25°C
• Melting Point: 174-176°C
• Refractive Index: 1.653
• Boiling Point: 319.5 °C at 760 mmHg
• PKA: 9.63±0.70(Predicted)
• Flash Point: 147.1 °C
• PSA: 87.21000
• Density: 1.301g/cm³
• LogP: 1.75120
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• Water Solubility.: Insoluble in water.
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 180.03573406
• Heavy Atom Count: 12
• Complexity: 188

Purity/Quality:

99.9% ^*data from raw suppliers

Benzoylthiourea ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 22
• Safety Statements: 22-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)NC(=S)N
• Uses: N-Benzoylthiourea is an important raw material and intermediate used in organic synthesis, pharmaceuticals and agrochemicals.

Technology Process of Benzoylthiourea

There total 24 articles about 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: 85.2%

ammonium thiocyanate (1147550-11-5) + benzoyl chloride (98-88-4) → N-benzoylthiourea (614-23-3)

Guidance literature:

With polyethylene glycol-400; In dichloromethane; at 20 ℃;

DOI:10.14233/ajchem.2013.15157

Reference yield: 82.0%

5-phenyl-1,2,4-thiadiazol-3-amine (27182-54-3) + Benzoyl isothiocyanate (532-55-8) → N-benzoylthiourea (614-23-3) + 3--5-phenyl-1,2,4-thiadiazole (97149-59-2)

Guidance literature:

In acetone; for 1h; Yields of byproduct given; Heating;

Reference yield: 80.0%

Benzoyl isothiocyanate (532-55-8) → N-benzoylthiourea (614-23-3)

Guidance literature:

With ammonium hydroxide;

upstream raw materials:

S-Benzylisothiouronium chloride

benzoyl chloride

thiourea

Benzoyl isothiocyanate

Downstream raw materials:

N,N'-diacetylthiourea

benzoic acid

N-cyanobenzamide

carbon dioxide

Refernces

• 1、 Wagner, Pawel,Niemczyk-Baltro, Sabina,Kubicki, Maciej. "N-benzoylthiourea". . p. o83-o84. Retrieved 2003.
• 2、 Kammela, Prasad Rao,Seelam, Mohan,Shaik, Bajivali,Tamminana, Ramana. "Iodine-mediated multi-component reactions: Readily access to tetrazoles and guanidines". . p. 382 - 388. Retrieved 2021/09/07.
• 3、 Dato, Florian M.,Neud?rfl, J?rg-Martin,Gütschow, Michael,Goldfuss, Bernd,Pietsch, Markus. "ω-Quinazolinonylalkyl aryl ureas as reversible inhibitors of monoacylglycerol lipase". supporting information. . Retrieved 2019/11/13.