Benzylthiourea

Base Information

• Chemical Name: Benzylthiourea
• CAS No.: 621-83-0
• Molecular Formula: C8H10N2S
• Molecular Weight: 166.247
• Hs Code.: 2930909090
• European Community (EC) Number: 210-709-9
• NSC Number: 15510
• UNII: MRP6Y7412K
• DSSTox Substance ID: DTXSID40211158
• Nikkaji Number: J94.947G
• Wikidata: Q27284198
• ChEMBL ID: CHEMBL1087841
• Mol file: 621-83-0.mol

Synonyms:benzylthiourea;benzylthiouronium chloride

Chemical Property of Benzylthiourea

Chemical Property:

• Vapor Pressure: 0.00109mmHg at 25°C
• Melting Point: 163-165 °C
• Refractive Index: 1.638
• Boiling Point: 300.9 °C at 760 mmHg
• PKA: 14.77±0.29(Predicted)
• Flash Point: 135.8 °C
• PSA: 70.14000
• Density: 1.189 g/cm³
• LogP: 2.11100
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 166.05646950
• Heavy Atom Count: 11
• Complexity: 130

Purity/Quality:

99.5% ^*data from raw suppliers

1-Benzylthiourea ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R22:Harmful if swallowed.
• Hazard Codes: R22:Harmful if swallowed.
• Statements: 22
• Safety Statements: 22-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CNC(=S)N

Technology Process of Benzylthiourea

There total 35 articles about Benzylthiourea 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: 98.0%

Benzyl isothiocyanate (622-78-6) → N-benzylthiourea (621-83-0)

Guidance literature:

With ammonium hydroxide; In water; at 20 ℃; for 16h;

DOI:10.1021/jacs.7b09124

Reference yield: 97.0%

N-benzoyl-N'-benzylthiourea (4921-91-9) → N-benzylthiourea (621-83-0)

Guidance literature:

With hydrazine; at 25 ℃; for 0.166667h;

DOI:10.1016/j.tetlet.2005.06.135

Reference yield: 95.0%

benzotriazole-1-carbothioic acid benzylamide (690634-11-8) → N-benzylthiourea (621-83-0)

Guidance literature:

With sodium carbonate; ammonium chloride; In acetonitrile; for 1h; Milling; Green chemistry;

DOI:10.1039/c6gc00089d

upstream raw materials:

1,2,3,4-thiatriazole-5-amine

benzylamine

benzylamine hydrochloride

potassium thioacyanate

Downstream raw materials:

1-acetyl-3-benzylthiourea

2-benzylamino-thiazol-4-one

ethyl 3-benzyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

N-benzyl-S-methyl-isothiourea; hydriodide

Refernces

• 1、 Bagherzadeh, Nastaran,Sardarian, Ali Reza,Inaloo, Iman Dindarloo. "Green and efficient synthesis of thioureas, ureas, primary: O -thiocarbamates, and carbamates in deep eutectic solvent/catalyst systems using thiourea and urea". supporting information. p. 11852 - 11858. Retrieved 2021/07/12.
• 2、 Zhang, Baohua,Shi, Lanxiang. "CuBr2 mediated synthesis of 2-Aminothiazoles from dithiocarbamic acid salts and ketones". . p. 1134 - 1139. Retrieved 2019/07/15.