S-Benzylthiourea

Base Information

• Chemical Name: S-Benzylthiourea
• CAS No.: 621-85-2
• Molecular Formula: C8H10N2S
• Molecular Weight: 166.247
• Hs Code.: 2930909090
• NSC Number: 229296
• UNII: N844GJ98J2
• DSSTox Substance ID: DTXSID10211160
• Nikkaji Number: J60.259K
• Wikidata: Q27284692
• ChEMBL ID: CHEMBL505665
• Mol file: 621-85-2.mol

Synonyms:S-Benzylthiourea;Benzylisothiourea;benzyl carbamimidothioate;s-benzylisothiourea;621-85-2;2-Benzyl-2-thiopseudourea;Benzylthiopseudourea;Carbamimidothioic acid, phenylmethyl ester;2-Benzyl-isothiourea;2-Benzylisothiourea;Pseudourea, 2-benzyl-2-thio-;4-06-00-02681 (Beilstein Handbook Reference);BRN 0742882;UNII-N844GJ98J2;CHEMBL505665;N844GJ98J2;NSC-229296;Carbamimidothioic acid phenylmethyl ester;Benzyl imidothiocarbamate;Isothiourea, 2-benzyl-;Bionet2_000678;Benzyl imidothiocarbamate #;(benzylsulfanyl)methanimidamide;S-BENZYLTHIOUREA [MI];SCHEMBL974745;GTRLQRHWPXEBLF-UHFFFAOYSA-;DTXSID10211160;BDBM50271830;NSC229296;STK069652;AKOS000276264;NSC 229296;LS-126020;BB 0241974;EN300-26079;Carbamimidothioic acid, phenylmethyl ester (9CI);AC-907/25004812;Q27284692

Chemical Property of S-Benzylthiourea

Chemical Property:

• Vapor Pressure: 0.0032mmHg at 25°C
• Boiling Point: 283.2°C at 760 mmHg
• Flash Point: 125.1°C
• PSA: 75.17000
• Density: 1.18g/cm³
• LogP: 2.61330
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 166.05646950
• Heavy Atom Count: 11
• Complexity: 130

Purity/Quality:

98%min ^*data from raw suppliers

S-BENZYLISOTHIOUREA 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CSC(=N)N

Technology Process of S-Benzylthiourea

There total 4 articles about S-Benzylthiourea 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:

benzyl chloride (100-44-7) + thiourea (17356-08-0) → S-benzyl isothiocarbamide (621-85-2)

Guidance literature:

In ethanol;

Reference yield:

benzyl bromide (100-39-0) + thiourea (17356-08-0) → S-benzyl isothiocarbamide (621-85-2)

Guidance literature:

In methanol; at 29.84 ℃; Kinetics;

DOI:10.3184/030823407X191985

Reference yield:

1,5-diphenyl-2-(S-benzyl)-2,4-isodithiobiuret (67344-86-9) + thiourea (17356-08-0) → 1,5-diphenyl-2,4-dithiobiuret (33951-45-0) + S-benzyl isothiocarbamide (621-85-2)

Guidance literature:

With pyridine; In ethanol; for 3h; Product distribution; Heating; furter 2-S-benzyl-1,5-diaryl-2,4-isodithiobiurets;

upstream raw materials:

benzyl chloride

thiourea

1,5-diphenyl-2-(S-benzyl)-2,4-isodithiobiuret

benzyl bromide

Downstream raw materials:

3-benzylthio-5-amino-1,2,4-thiadiazole

ethyl 2-benzylthio-6-oxo-1,6-dihydropyrimidine-5-carboxylate

dibenzyl disulphide

N-Cyanoguanidine

Refernces

• 1、 Iwai, Noritaka,Ebata, Takuma,Nagura, Hirokatsu,Kitazume, Tomoya,Nagai, Kazuo,Wachi, Masaaki. "Structure-activity relationship of S-benzylisothiourea derivatives to induce spherical cells in Escherichia coli". . p. 2265 - 2269. Retrieved 2007/10/03.
• 2、 Jadhav, R. T.,Paranjpe, M. G.. "Thiocarbamide as Dealkylating Agent: Debenzylation of Certain 2-S-Benzyl-1,5-diaryl-2,4-isodithiobiurets with Thiocarbamide". . p. 1003 - 1004. Retrieved 2007/10/02.