(4-Cyanophenyl)thiourea

Base Information

• Chemical Name: (4-Cyanophenyl)thiourea
• CAS No.: 3460-55-7
• Molecular Formula: C8H7N3S
• Molecular Weight: 177.23
• Hs Code.: 2930909090
• European Community (EC) Number: 624-442-4
• DSSTox Substance ID: DTXSID70374104
• Nikkaji Number: J265.509H
• Wikidata: Q82162596
• Mol file: 3460-55-7.mol

Synonyms:(4-Cyanophenyl)thiourea;3460-55-7;4-cyanophenylthiourea;1-(4-cyanophenyl)thiourea;1-(4-Cyanophenyl)-2-thiourea;N-(4-cyanophenyl)thiourea;4-cyanophenyl-thiourea;SCHEMBL1884691;(4-Cyanophenyl)thiourea, 97%;DTXSID70374104;LFMJROANUIRGBS-UHFFFAOYSA-N;MFCD00041175;AKOS005207158;PS-3803;CS-0206606;FT-0618309;EN300-61169;A822321;J-019677;Z291279010;4-BENZYLOXY-5-BROMO-2-(4-METHYLPIPERAZIN-1-YL)-PYRIMIDINE

Chemical Property of (4-Cyanophenyl)thiourea

Chemical Property:

• Vapor Pressure: 4.52E-05mmHg at 25°C
• Melting Point: 201-205 °C
• Refractive Index: 1.679
• Boiling Point: 350 °C at 760 mmHg
• Flash Point: 165.5 °C
• PSA: 93.93000
• Density: 1.33 g/cm³
• LogP: 1.98708
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 177.03606841
• Heavy Atom Count: 12
• Complexity: 210

Purity/Quality:

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

N-(4-Cyanophenyl)thiourea ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,Xi
• Hazard Codes: Xn,Xi
• Statements: R22:Harmful if swallowed.
• Safety Statements: S22:Do not inhale dust.; S36/37:Wear suitable protective clothing and gloves.

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C#N)NC(=S)N
• Uses: N-(4-Cyanophenyl)thiourea is used in the synthesis of imidoyl thioureas as non-nucleoside reverse transcript inhibitors. As well as in the synthesis of prostoglandin E2 production inhibitors via 2-ami nothiazole compounds. N-(4-Cyanophenyl)thiourea is used in the synthesis of imidoyl thioureas as non-nucleoside reverse transcript inhibitors. As well as in the synthesis of prostoglandin E2 production inhibitors via 2-aminothiazole compounds.

Technology Process of (4-Cyanophenyl)thiourea

There total 7 articles about (4-Cyanophenyl)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%

4-isothiocyanatobenzonitrile (2719-32-6) → 4-cyanophenylthiourea (3460-55-7)

Guidance literature:

With ammonia; In 1,2-dimethoxyethane;

DOI:10.1055/s-0031-1290963

Reference yield: 40.0%

ammonium thiocyanate (1147550-11-5) + 4-Aminobenzonitrile (873-74-5) → 4-cyanophenylthiourea (3460-55-7)

Guidance literature:

With hydrogenchloride; In water; at 100 ℃; for 16h;

Reference yield: 40.0%

ammonium thiocyanate + 4-Aminobenzonitrile (873-74-5) → 4-cyanophenylthiourea (3460-55-7)

Guidance literature:

With hydrogenchloride; In water; at 100 ℃; for 16h;

DOI:10.1021/jm901457w

upstream raw materials:

4-isothiocyanatobenzonitrile

4-Aminobenzonitrile

ammonium thiocyanate

sodium thiocyanide

Downstream raw materials:

JLJ₀₂₄₂

4-{[4-(4-pyridinyl)-1,3-thiazol-2-yl]amino}benzonitrile

1-(4-cyanophenyl)guanidine

4-((4-phenylthiazol-2-yl)amino)benzonitrile

Refernces

• 1、 Bestgen, Beno?t,Kufareva, Irina,Seetoh, Weiguang,Abell, Chris,Hartmann, Rolf W.,Abagyan, Ruben,Le Borgne, Marc,Filhol, Odile,Cochet, Claude,Lomberget, Thierry,Engel, Matthias. "2-Aminothiazole Derivatives as Selective Allosteric Modulators of the Protein Kinase CK2. 2. Structure-Based Optimization and Investigation of Effects Specific to the Allosteric Mode of Action". . p. 1817 - 1836. Retrieved 2019/02/26.
• 2、 Wang, Rong,Hou, Shuang,Dong, Xiaojing,Chen, Daijie,Shao, Lei,Qian, Liujia,Li, Zhong,Xu, Xiaoyong. "Synergism of fused bicyclic 2-aminothiazolyl compounds with polymyxin B against: Klebsiella pneumoniae". supporting information. p. 2060 - 2066. Retrieved 2017/11/22.