2-(2-Cyanoethyl)isothiourea monohydrochloride

Base Information

• Chemical Name: 2-(2-Cyanoethyl)isothiourea monohydrochloride
• CAS No.: 6634-40-8
• Molecular Formula: C4H7N3S^.HCl
• Molecular Weight: 165.647
• European Community (EC) Number: 633-161-6
• DSSTox Substance ID: DTXSID30497323
• NSC Number: 51862,43524
• Mol file: 6634-40-8.mol

Synonyms:6634-40-8;2-(2-Cyanoethyl)isothiourea monohydrochloride;2-cyanoethyl carbamimidothioate;hydrochloride;2-(2-cyanoethyl)isothiourea hydrochloride;Carbamimidothioic acid, 2-cyanoethyl ester, monohydrochloride;SCHEMBL849818;DTXSID30497323;AFNOMYJVKMTGPV-UHFFFAOYSA-N;NSC43524;NSC51862;NSC-43524;NSC-51862;AKOS024343618;S-(2-cyanoethyl)isothiourea hydrochloride;S-(2-cyanoethyl) isothiourea hydrochloride;2-(2-Cyanoethyl)isothioureamonohydrochloride;2-Cyanoethyl carbamimidothioate--hydrogen chloride (1/1)

Chemical Property of 2-(2-Cyanoethyl)isothiourea monohydrochloride

Chemical Property:

• Vapor Pressure: 0.00213mmHg at 25°C
• Melting Point: 165-166 °C
• Refractive Index: 1.596
• Boiling Point: 290°C at 760 mmHg
• Flash Point: 129.2°C
• PSA: 98.96000
• Density: 1.27g/cm³
• LogP: 2.12878
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 165.0127461
• Heavy Atom Count: 9
• Complexity: 123

Purity/Quality:

99% ^*data from raw suppliers

2-(2-Cyanoethyl)isothioureamonohydrochloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(CSC(=N)N)C#N.Cl

Technology Process of 2-(2-Cyanoethyl)isothiourea monohydrochloride

There total 1 articles about 2-(2-Cyanoethyl)isothiourea monohydrochloride 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: 88.0%

3-Chloropropionitrile (542-76-7) + thiourea (17356-08-0) → S‐(2‐cyanoethyl)isothiouronium chloride (6634-40-8)

Guidance literature:

In water; for 2h; Heating;

DOI:10.1021/jm00014a016

Reference yield: 89.0%

S‐(2‐cyanoethyl)isothiouronium chloride (6634-40-8) → 3,3’-dithiobis(propionitrile) (42841-31-6)

Guidance literature:

With sodium perborate; sodium hydroxide; In dichloromethane; water; at 0 ℃; for 5h;

DOI:10.1016/S0040-4020(97)00924-1

Reference yield: 55.0%

S‐(2‐cyanoethyl)isothiouronium chloride (6634-40-8) → 3-mercaptopropionitrile (1001-58-7)

Guidance literature:

With sodium hydroxide; In water; at 45 - 47 ℃; for 0.916667h; Inert atmosphere;

DOI:10.15227/orgsyn.077.0186

upstream raw materials:

3-Chloropropionitrile

thiourea

Downstream raw materials:

2-cyanoethanesulfonyl chloride

3-mercaptopropionitrile

3-carbamimidoylmercapto-propionic acid

3,3’-dithiobis(propionitrile)

Refernces

• 1、 -. "NITRILE DERIVATIVES AND THEIR PHARMACEUTICAL USE AND COMPOSITIONS". Page/Page column 21. . Retrieved 2010/12/18.
• 2、 Bierer, Donald E.,Dener, Jeffrey M.,Dubenko, Larisa G.,Gerber, R. Eric,Litvak, Joane,et al.. "Nivel 1,2-Dithiins: Synthesis, Molecular Modeling Studies, and Antifungal Activity". . p. 2628 - 2648. Retrieved 2007/10/03.