1-(3-Bromophenyl)thiourea

Base Information

• Chemical Name: 1-(3-Bromophenyl)thiourea
• CAS No.: 21327-14-0
• Molecular Formula: C7H7BrN2S
• Molecular Weight: 231.116
• Hs Code.: 2930909090
• European Community (EC) Number: 674-058-6
• DSSTox Substance ID: DTXSID00370836
• Wikidata: Q82157989
• Mol file: 21327-14-0.mol

Synonyms:1-(3-bromophenyl)thiourea;21327-14-0;(3-bromophenyl)thiourea;1-(3-Bromophenyl)-2-thiourea;3-bromophenylthiourea;N-(3-bromophenyl)thiourea;Thiourea, (3-bromophenyl)-;MFCD00060440;m-bromophenyl-thiourea;amino[(3-bromophenyl)amino]methane-1-thione;SCHEMBL1621739;DTXSID00370836;XBRVSIPVHYWULW-UHFFFAOYSA-N;WAA32714;AKOS001141969;NCGC00333735-01;CS-11356;SY017108;1-(3-bromophenyl)-2-thiourea, AldrichCPR;B4998;CS-0037768;FT-0638112;EN300-15008;AB01323492-02;1-(3-Bromophenyl)thiourea;A815275;W-206618;F2167-3917;Z111871258

Chemical Property of 1-(3-Bromophenyl)thiourea

Chemical Property:

• Vapor Pressure: 0.000458mmHg at 25°C
• Melting Point: 150 °C
• Refractive Index: 1.748
• Boiling Point: 314.7 °C at 760 mmHg
• PKA: 13.04±0.70(Predicted)
• Flash Point: 144.1 °C
• PSA: 70.14000
• Density: 1.728 g/cm³
• LogP: 2.87790
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 229.95133
• Heavy Atom Count: 11
• Complexity: 151

Purity/Quality:

98%,99%, ^*data from raw suppliers

1-(3-Bromophenyl)thiourea ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38-43
• Safety Statements: 26-36/37/39-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)Br)NC(=S)N

Technology Process of 1-(3-Bromophenyl)thiourea

There total 9 articles about 1-(3-Bromophenyl)thiourea 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: 99.0%

3-bromophenyl isothiocyanate (2131-59-1) → 1-(3-bromophenyl)thiourea (21327-14-0)

Guidance literature:

With ammonia; In 1,2-dimethoxyethane;

DOI:10.1055/s-0031-1290963

Reference yield: 82.0%

ammonium thiocyanate (1147550-11-5) + m-Bromoaniline (591-19-5) → 1-(3-bromophenyl)thiourea (21327-14-0)

Guidance literature:

ammonium thiocyanate; With benzoyl chloride; In acetone; Heating; Reflux;

m-Bromoaniline; In acetone; Heating; Reflux; Cooling with ice;

With hydrogenchloride; ammonia; sodium hydroxide; In water; at 80 ℃; pH=10; Cooling with ice;

Reference yield: 55.8%

potassium thioacyanate (333-20-0) + m-Bromoaniline (591-19-5) → 1-(3-bromophenyl)thiourea (21327-14-0)

Guidance literature:

With hydrogenchloride; at 20 - 100 ℃; for 12h;

upstream raw materials:

ammonium thiocyanate

N-((3-bromophenyl)carbamothioyl)benzamide

m-Bromoaniline

3-bromophenyl isothiocyanate

Downstream raw materials:

C₂₁H₁₃BrN₄OS

C₂₁H₁₃BrN₄OS

3-(5-bromo-1,3-benzothiazol-2-yl)-2-phenylquinazolin-4(3H)-one

3-(7-bromo-1,3-benzothiazol-2-yl)-2-phenylquinazolin-4(3H)-one

Refernces

• 1、 Nguyen, William,Lee, Erinna F.,Evangelista, Marco,Lee, Mihwa,Harris, Tiffany J.,Colman, Peter M.,Smith, Nicholas A.,Williams, Luke B.,Jarman, Kate E.,Lowes, Kym N.,Haeberli, Cécile,Keiser, Jennifer,Smith, Brian J.,Fairlie, W. Douglas,Sleebs, Brad E.. "Optimization of Benzothiazole and Thiazole Hydrazones as Inhibitors of Schistosome BCL-2". . p. 1143 - 1163. Retrieved 2021/02/22.
• 2、 Yasui, Rei,Seto, Yoshiya,Ito, Shinsaku,Kawada, Kojiro,Itto-Nakama, Kaori,Mashiguchi, Kiyoshi,Yamaguchi, Shinjiro. "Chemical screening of novel strigolactone agonists that specifically interact with DWARF14 protein". supporting information. p. 938 - 942. Retrieved 2019/02/09.