n-(4-Methylbenzoyl)-s-methylisothiourea

Base Information

• Chemical Name: n-(4-Methylbenzoyl)-s-methylisothiourea
• CAS No.: 223687-91-0
• Molecular Formula: C10H12N2OS
• Molecular Weight: 208.284
• DSSTox Substance ID: DTXSID20465778
• Nikkaji Number: J1.641.223F
• Mol file: 223687-91-0.mol

Synonyms:SCHEMBL4628399;n-(4-methylbenzoyl)-s-methylisothiourea;223687-91-0;DTXSID20465778;NLRZXCIORAPSQQ-UHFFFAOYSA-N

Chemical Property of n-(4-Methylbenzoyl)-s-methylisothiourea

Chemical Property:

• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 208.06703418
• Heavy Atom Count: 14
• Complexity: 232

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)C(=O)N=C(N)SC

Technology Process of n-(4-Methylbenzoyl)-s-methylisothiourea

There total 2 articles about n-(4-Methylbenzoyl)-s-methylisothiourea 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: 100.0%

2-methylisothiourea sulphate (14527-26-5,867-44-7,147895-43-0) + 4-methyl-benzoyl chloride (874-60-2) → 1-(4-methylbenzoyl)-S-methylisothiourea (223687-91-0)

Guidance literature:

With sodium hydroxide; In diethyl ether; water; at 20 ℃;

Reference yield:

para-chlorotoluene (106-43-4) + 2-methylisothiourea sulphate (14527-26-5,867-44-7,147895-43-0) → 1-(4-methylbenzoyl)-S-methylisothiourea (223687-91-0)

Guidance literature:

With potassium carbonate;

DOI:10.1007/BF02895780

Reference yield: 67.0%

1-(4-methylbenzoyl)-S-methylisothiourea (223687-91-0) + 1-amino-3-(dimethylamino)propane (109-55-7) → N-(3-dimethylamino-propyl)-N'-(4-methyl-benzoyl)-guanidine

Guidance literature:

With triethylamine; In xylene; Heating;

DOI:10.1081/SCC-100105128

upstream raw materials:

para-chlorotoluene

2-methylisothiourea sulphate

4-methyl-benzoyl chloride

Downstream raw materials:

N-butyl-N'-p-toluoyl-guanidine