Carbamimidothioic acid, 1-((2-oxo-1-pyrrolidinyl)methyl)-2-(1-piperidinyl)ethyl ester, dihydrochloride

Base Information

• Chemical Name: Carbamimidothioic acid, 1-((2-oxo-1-pyrrolidinyl)methyl)-2-(1-piperidinyl)ethyl ester, dihydrochloride
• CAS No.: 117039-07-3
• Molecular Formula: C₁₃H₂₄N₄OS*2ClH
• Molecular Weight: 357.348
• DSSTox Substance ID: DTXSID90922267
• Mol file: 117039-07-3.mol

Synonyms:(1-N-Pyrrolidinoyl-3-piperidino)propyl-2-isothiouronium dihydrochloride;117039-07-3;Carbamimidothioic acid, 1-((2-oxo-1-pyrrolidinyl)methyl)-2-(1-piperidinyl)ethyl ester, dihydrochloride;C13H24N4OS.2ClH;DTXSID90922267;C13-H24-N4-O-S.2Cl-H;LS-50749;1-(2-Oxopyrrolidin-1-yl)-3-(piperidin-1-yl)propan-2-yl carbamimidothioate--hydrogen chloride (1/2)

Chemical Property of Carbamimidothioic acid, 1-((2-oxo-1-pyrrolidinyl)methyl)-2-(1-piperidinyl)ethyl ester, dihydrochloride

Chemical Property:

• Vapor Pressure: 1.34E-09mmHg at 25°C
• Boiling Point: 486°Cat760mmHg
• Flash Point: 247.7°C
• Density: g/cm³
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 356.1204380
• Heavy Atom Count: 21
• Complexity: 331

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCN(CC1)CC(CN2CCCC2=O)SC(=N)N.Cl.Cl

Technology Process of Carbamimidothioic acid, 1-((2-oxo-1-pyrrolidinyl)methyl)-2-(1-piperidinyl)ethyl ester, dihydrochloride

There total 2 articles about Carbamimidothioic acid, 1-((2-oxo-1-pyrrolidinyl)methyl)-2-(1-piperidinyl)ethyl ester, dihydrochloride 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: 80.0%

1-(2-Chloro-3-piperidin-1-yl-propyl)-pyrrolidin-2-one; hydrochloride (117039-16-4) + thiourea (17356-08-0) → (1-N-Pyrrolidonyl-3-piperidino)propyl-2-isothiouronium dihydrochloride (117039-07-3)

Guidance literature:

In ethanol; for 3h; Heating;

DOI:10.1007/BF00763531

Reference yield:

1-(2-Hydroxy-3-piperidin-1-yl-propyl)-pyrrolidin-2-one (117039-12-0) → (1-N-Pyrrolidonyl-3-piperidino)propyl-2-isothiouronium dihydrochloride (117039-07-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 75 percent / SOCl₂ / CHCl₃ / 24 h / 20 °C

2: 80 percent / ethanol / 3 h / Heating

With thionyl chloride; In ethanol; chloroform;

DOI:10.1007/BF00763531

upstream raw materials:

1-(2-Chloro-3-piperidin-1-yl-propyl)-pyrrolidin-2-one; hydrochloride

thiourea

1-(2-Hydroxy-3-piperidin-1-yl-propyl)-pyrrolidin-2-one