(3,4-Dimethylphenyl)thiourea

Base Information

• Chemical Name: (3,4-Dimethylphenyl)thiourea
• CAS No.: 16738-18-4
• Molecular Formula: C9H12 N2 S
• Molecular Weight: 180.274
• Hs Code.: 2930909090
• NSC Number: 209927
• DSSTox Substance ID: DTXSID10357613
• ChEMBL ID: CHEMBL1441021
• Mol file: 16738-18-4.mol

Synonyms:(3,4-dimethylphenyl)thiourea;16738-18-4;N-(3,4-dimethylphenyl)thiourea;1-(3,4-dimethylphenyl)thiourea;Thiourea, N-(3,4-dimethylphenyl)-;Thiourea,N-(3,4-dimethylphenyl)-;3,4-Dimethylphenylthiourea;NSC209927;(3,4-DIMETHYL-PHENYL)-THIOUREA;MLS000374844;O-TOLUIDINEDISULFONICACID;SCHEMBL1885996;CHEMBL1441021;DTXSID10357613;SVVAZPFKTDKAAN-UHFFFAOYSA-N;HMS2554G21;BBL023092;MFCD00060452;STK104675;AKOS000113782;NSC-209927;SMR000254198;VS-07323;BB 0218433;CS-0116705;FT-0637417;EN300-07294;Z56951808

Chemical Property of (3,4-Dimethylphenyl)thiourea

Chemical Property:

• Vapor Pressure: 0.0011mmHg at 25°C
• Melting Point: 141.5-142.5 °C
• Boiling Point: 300.7°Cat760mmHg
• PKA: 13.40±0.70(Predicted)
• Flash Point: 135.7°C
• PSA: 70.14000
• Density: 1.2g/cm³
• LogP: 2.73220
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 180.07211956
• Heavy Atom Count: 12
• Complexity: 170

Purity/Quality:

98%min ^*data from raw suppliers

(3,4-dimethylphenyl)thiourea ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)NC(=S)N)C

Technology Process of (3,4-Dimethylphenyl)thiourea

There total 12 articles about (3,4-Dimethylphenyl)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%

N-benzoyl-N'-(3,4-dimethylphenyl)thiourea (117174-78-4) → N-(3,4-dimethylphenyl)thiourea (16738-18-4)

Guidance literature:

With sodium hydroxide; at 85 ℃; for 0.15h;

DOI:10.1055/s-1988-27605

Reference yield: 92.0%

1-[(3,4-dimethylphenyl)thiocarbamoyl]benzotriazole → N-(3,4-dimethylphenyl)thiourea (16738-18-4)

Guidance literature:

With sodium carbonate; ammonium chloride; In neat (no solvent); for 1h; Milling; Green chemistry;

DOI:10.1039/c6gc00089d

Reference yield: 14.0%

ammonium thiocyanate + 4-amino-o-xylene (95-64-7) → N-(3,4-dimethylphenyl)thiourea (16738-18-4)

Guidance literature:

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

DOI:10.1021/jm901457w

upstream raw materials:

potassium thioacyanate

3,4-dimethylaniline hydrochloride

4-amino-o-xylene

N-benzoyl-N'-(3,4-dimethylphenyl)thiourea

Downstream raw materials:

N-(3,4-dimethylphenyl)-4-(4-pyridinyl)-1,3-thiazol-2-amine

(3,4-dimethylphenyl)cyanamide

Refernces

• 1、 Gon?alves, Itamar Luís,Rockenbach, Liliana,Das Neves, Gustavo Machado,G?ethel, Gabriela,Nascimento, Fabiana,Porto Kagami, Luciano,Figueiró, Fabrício,Oliveira De Azambuja, Gabriel,De Fraga Dias, Amanda,Amaro, Andressa,De Souza, Lauro Mera,Da Rocha Pitta, Ivan,Avila, Daiana Silva,Kawano, Daniel Fábio,Garcia, Solange Cristina,Battastini, Ana Maria Oliveira,Eifler-Lima, Vera Lucia. "Effect of N-1 arylation of monastrol on kinesin Eg5 inhibition in glioma cell lines". . p. 995 - 1010. Retrieved 2018/06/27.
• 2、 Dud, Mateja,Magdysyuk, Oxana V.,Margeti?, Davor,?trukil, Vjekoslav. "Synthesis of monosubstituted thioureas by vapour digestion and mechanochemical amination of thiocarbamoyl benzotriazoles". . p. 2666 - 2674. Retrieved 2016/05/24.