1-(4-Methylbenzyl)-2-thiourea

Base Information

• Chemical Name: 1-(4-Methylbenzyl)-2-thiourea
• CAS No.: 103854-74-6
• Molecular Formula: C9H12N2S
• Molecular Weight: 180.27
• Hs Code.: 2930909090
• European Community (EC) Number: 674-130-7
• DSSTox Substance ID: DTXSID30365250
• Nikkaji Number: J1.126.243K
• Wikidata: Q82149763
• ChEMBL ID: CHEMBL1732312
• Mol file: 103854-74-6.mol

Synonyms:1-(4-Methylbenzyl)-2-thiourea;103854-74-6;1-(4-Methylbenzyl)thiourea;(4-methylphenyl)methylthiourea;[(4-methylphenyl)methyl]thiourea;Thiourea,N-[(4-methylphenyl)methyl]-;4-methylphenylmethylthiourea;MLS000535951;SCHEMBL5527206;CHEMBL1732312;DTXSID30365250;UNZSYIMZOJHWNX-UHFFFAOYSA-N;HMS2383A10;MFCD00060468;AKOS008966973;SMR000155317;1-(4-methylbenzyl)-2-thiourea, AldrichCPR;FT-0682101;EN300-05953;A800822;J-001048;Z56915894

Chemical Property of 1-(4-Methylbenzyl)-2-thiourea

Chemical Property:

• Vapor Pressure: 0.000384mmHg at 25°C
• Melting Point: 120-122°C
• Refractive Index: 1.623
• Boiling Point: 317.5 °C at 760 mmHg
• Flash Point: 145.8 °C
• PSA: 70.14000
• Density: 1.155 g/cm³
• LogP: 2.41940
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 180.07211956
• Heavy Atom Count: 12
• Complexity: 151

Purity/Quality:

98% ^*data from raw suppliers

1-(4-Methylbenzyl)-2-thiourea ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)CNC(=S)N

Technology Process of 1-(4-Methylbenzyl)-2-thiourea

There total 5 articles about 1-(4-Methylbenzyl)-2-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: 95.0%

→ N-(p-methylbenzyl)thiourea (103854-74-6)

Guidance literature:

With potassium carbonate; In ethanol; for 4h; Reflux;

Reference yield:

p-methylbenzyl isothiocyanate (3694-46-0) → N-(p-methylbenzyl)thiourea (103854-74-6)

Guidance literature:

With ammonia;

Reference yield:

4-methylbenzylamine hydrochloride (26177-45-7) → N-(p-methylbenzyl)thiourea (103854-74-6)

Guidance literature:

Multi-step reaction with 2 steps

1: aq. NaHCO₃ / CHCl₃ / 0.5 h

2: NH₃ / methanol / 12 h

With ammonia; sodium hydrogencarbonate; In methanol; chloroform;

DOI:10.1016/S0960-894X(01)00102-0

upstream raw materials:

p-methylbenzyl isothiocyanate

4-methylbenzylamine hydrochloride

para-methylbenzylamine

N-((4-methylbenzyl)carbamothioyl)benzamide

Downstream raw materials:

5-butyl-2-(4-methyl-benzylamino)-thiazol-4-one

5-methyl-2-(4-methyl-benzylamino)-thiazol-4-one

5-(2-chloro-phenyl)-2-(4-methyl-benzylamino)-thiazol-4-one

5-(4-chloro-phenyl)-2-(4-methyl-benzylamino)-thiazol-4-one

Refernces

• 1、 Lim, Herman D.,Istyastono, Enade P.,van de Stolpe, Andrea,Romeo, Giuseppe,Gobbi, Silvia,Schepers, Marjo,Lahaye, Roger,Menge, Wiro M.B.P.,Zuiderveld, Obbe P.,Jongejan, Aldo,Smits, Rogier A.,Bakker, Remko A.,Haaksma, Eric E.J.,Leurs, Rob,de Esch, Iwan J.P.. "Clobenpropit analogs as dual activity ligands for the histamine H3 and H4 receptors: Synthesis, pharmacological evaluation, and cross-target QSAR studies". experimental part. p. 3987 - 3994. Retrieved 2009/10/02.