2-Methylisothiouronium chloride

Base Information

• Chemical Name: 2-Methylisothiouronium chloride
• CAS No.: 53114-57-1
• Molecular Formula: C2H7ClN2S
• Molecular Weight: 126.61
• Hs Code.: 2930909090
• European Community (EC) Number: 258-372-7
• Mol file: 53114-57-1.mol

Synonyms:53114-57-1;2-Methylisothiouronium chloride;Methyl carbamimidothioate hydrochloride;Methyl isothiuronium chloride;S-Methylisothiourea chloride;S-Methylisothiourea hydrochloride;S-Methylisothiuronium chloride;S-Methylisothioureahydrochloride;s-methylisothiourea hydrochloride;EINECS 258-372-7;Carbamimidothioic acid, methyl ester, monohydrochloride;SCHEMBL4633139;Methylcarbamimidothioatehydrochloride;AMY22236;S-Methylisothioharnstoff-hydrochlorid;methyl carbamimidothioate;hydrochloride;AKOS027461088;(methylsulfanyl)methanimidamide hydrochloride;W-105769

Chemical Property of 2-Methylisothiouronium chloride

Chemical Property:

• Vapor Pressure: 6.62mmHg at 25°C
• Boiling Point: 138.8 °C at 760 mmHg
• Flash Point: 37.7 °C
• PSA: 75.17000
• Density: 1.26 g/cm³
• LogP: 1.84490
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 126.0018471
• Heavy Atom Count: 6
• Complexity: 42.9

Purity/Quality:

98% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC(=N)N.Cl

Technology Process of 2-Methylisothiouronium chloride

There total 3 articles about 2-Methylisothiouronium chloride 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: 70.0%

methanol (67-56-1) + thiourea (17356-08-0) → S-methylisothiourea hydrochloride (53114-57-1)

Guidance literature:

With hydrogenchloride; for 24h; Reflux;

DOI:10.1002/ejic.201700277

Reference yield: 70.0%

S-methyl-isothiouronium picrate (2780-75-8) → S-methylisothiourea hydrochloride (53114-57-1)

Guidance literature:

With hydrogenchloride; for 18h; Ambient temperature;

Reference yield:

thiourea (17356-08-0) + methyl chloroformate (79-22-1) → S-methylisothiourea hydrochloride (53114-57-1)

Guidance literature:

upstream raw materials:

thiourea

methyl chloroformate

S-methyl-isothiouronium picrate

methanol

Downstream raw materials:

(2-phenoxy-benzyl)-guanidine

S-methyl-N-benzoylisothiourea

guanidineacetic acid

1-methylguanidine

Refernces

• 1、 Semenyuta, Ivan V.,Trush, Maria M.,Kovalishyn, Vasyl V.,Rogalsky, Sergiy P.,Hodyna, Diana M.,Karpov, Pavel,Xia, Zhonghua,Tetko, Igor V.,Metelytsia, Larisa O.. "Structure-activity relationship modeling and experimental validation of the imidazolium and pyridinium based ionic liquids as potential antibacterials of mdr acinetobacter baumannii and staphylococcus aureus". . p. 1 - 15. Retrieved 2021/01/14.