2-Benzyl-2-thiopseudourea hydrochloride

Base Information

• Chemical Name: 2-Benzyl-2-thiopseudourea hydrochloride
• CAS No.: 538-28-3
• Molecular Formula: C8H10N2S^.HCl
• Molecular Weight: 202.708
• Hs Code.: 29309070
• DSSTox Substance ID: DTXSID0060222
• Mol file: 538-28-3.mol

Synonyms:Carbamimidothioicacid, phenylmethyl ester, monohydrochloride (9CI);Pseudourea, 2-benzyl-2-thio-,hydrochloride (7CI);Pseudourea, 2-benzyl-2-thio-, monohydrochloride (8CI);2-Benzyl-2-thiopseudourea hydrochloride;BTKh;Benzituron;Benzylisothioureahydrochloride;Benzylisothiouronium chloride;Benzylisothiuronium chloride;S-Benzylisothiourea hydrochloride;S-Benzylisothiouronium chloride;S-Benzylisothiouronium hydrochloride;S-Benzylisothiuronium chloride;S-Benzylthioformamidine hydrochloride;S-Benzylthiopseudourea hydrochloride;S-Benzylthiourea hydrochloride;S-Benzylthiouronium chloride;S-Benzylthiuronium chloride;U 19451A;

Chemical Property of 2-Benzyl-2-thiopseudourea hydrochloride

Chemical Property:

• Appearance/Colour: off-white to light beige crystalline powder
• Vapor Pressure: 0.0032mmHg at 25°C
• Melting Point: 177-179 °C
• Boiling Point: 283.2 °C at 760 mmHg
• Flash Point: 125.1 °C
• PSA: 75.17000
• LogP: 3.41530
• Storage Temp.: Inert atmosphere,Room Temperature
• Sensitive.: Hygroscopic
• Solubility.: methanol: soluble1g/10 mL, clear, colorless to very faintly yell
• Water Solubility.: 250 g/L (15 ºC)
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 202.0331472
• Heavy Atom Count: 12
• Complexity: 125

Purity/Quality:

98%, ^*data from raw suppliers

2-Benzyl-2-thiopseudourea hydrochloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 25
• Safety Statements: 36/37/39-45-28A

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CSC(=[NH2+])N.[Cl-]
• Uses: Reagent for cobalt and nickel; identification and separation of carboxylic, sulfinic, and sulfonic acid.

Technology Process of 2-Benzyl-2-thiopseudourea hydrochloride

There total 6 articles about 2-Benzyl-2-thiopseudourea hydrochloride 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: 97.0%

benzyl chloride (100-44-7) + thiourea (17356-08-0) → S-benzylisothiourea hydrochloride (538-28-3,860511-29-1)

Guidance literature:

for 24h; Heating;

DOI:10.1021/ac00131a006

Reference yield: 93.0%

benzyl bromide (100-39-0) + thiourea (17356-08-0) → S-benzylisothiourea hydrochloride (538-28-3,860511-29-1)

Guidance literature:

thiourea; With hydrogenchloride; In ethanol; water; for 0.5h;

benzyl bromide; In methanol; ethanol; water;

DOI:10.1002/chem.201303867

Reference yield: 78.0%

→ S-benzylisothiourea hydrochloride (538-28-3,860511-29-1)

Guidance literature:

upstream raw materials:

benzyl chloride

thiourea

benzyl alcohol

benzyl bromide

Downstream raw materials:

5-(benzylmercapto-methyl)-furan-2-carboxylic acid

benzenesulfonyl chloride

S-benzyl-N-propylsulfanylcarbamoyl-isothiourea

benzyl(2-chloro-4-nitrophenyl)sulfane

Refernces

• 1、 Antonietti, Markus,Guldi, Dirk M.,Markushyna, Yevheniia,Savateev, Aleksandr,Schü?lbauer, Christoph M.,Ullrich, Tobias. "Chromoselective Synthesis of Sulfonyl Chlorides and Sulfonamides with Potassium Poly(heptazine imide) Photocatalyst". supporting information. p. 20543 - 20550. Retrieved 2021/08/12.
• 2、 Jamaleddini, Azar,Mohammadizadeh, Mohammad Reza. "Novel and highly efficient synthesis of 3-(alkyl/benzylthio)-9b-hydroxy-1H-imidazo[5,1-a]isoindole-1,5(9bH)-dione derivatives". supporting information. p. 78 - 81. Retrieved 2016/12/23.