4-(2,6-Dimethylphenyl)-3-thiosemicarbazide

Base Information

• Chemical Name: 4-(2,6-Dimethylphenyl)-3-thiosemicarbazide
• CAS No.: 71058-35-0
• Molecular Formula: C9H13N3S
• Molecular Weight: 195.288
• European Community (EC) Number: 674-236-3
• DSSTox Substance ID: DTXSID90352964
• Wikidata: Q82130413
• Mol file: 71058-35-0.mol

Synonyms:4-(2,6-Dimethylphenyl)-3-thiosemicarbazide;71058-35-0;n-(2,6-dimethylphenyl)hydrazinecarbothioamide;1-amino-3-(2,6-dimethylphenyl)thiourea;3-amino-1-(2,6-dimethylphenyl)thiourea;SCHEMBL10488677;DTXSID90352964;WCA05835;MFCD00041281;AKOS001032670;SB85985;UPCMLD0ENAT0506-3550:001;FT-0610706;FT-0610708;EN300-03738;Z56812776

Chemical Property of 4-(2,6-Dimethylphenyl)-3-thiosemicarbazide

Chemical Property:

• Vapor Pressure: 0.000878mmHg at 25°C
• Melting Point: 225°C (dec.)
• Refractive Index: 1.678
• Boiling Point: 304.4°C at 760 mmHg
• Flash Point: 137.9°C
• PSA: 82.17000
• Density: 1.228g/cm³
• LogP: 2.62770
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 195.08301860
• Heavy Atom Count: 13
• Complexity: 174

Purity/Quality:

98%min ^*data from raw suppliers

4-(2,6-Dimethylphenyl)-3-thiosemicarbazide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R25:Toxic if swallowed.
• Hazard Codes: R25:Toxic if swallowed.
• Statements: 25
• Safety Statements: 22-36/37-45

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-(2,6-Dimethylphenyl)-3-thiosemicarbazide

There total 6 articles about 4-(2,6-Dimethylphenyl)-3-thiosemicarbazide 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: 51.0%

carbon disulfide (75-15-0,12122-00-8) + 2,6-dimethylaniline (87-62-7) → N-(2,6-dimethylphenyl)hydrazine-1-thiocarboxamide (71058-35-0)

Guidance literature:

carbon disulfide; 2,6-dimethylaniline; With sodium hydroxide; In N,N-dimethyl-formamide; at 20 ℃; for 1h;

With hydrazine hydrate; In N,N-dimethyl-formamide; at 60 ℃; for 1h;

DOI:10.1021/ml400486k

Reference yield:

2,6-dimethylphenylisothiocyanate (19241-16-8) → N-(2,6-dimethylphenyl)hydrazine-1-thiocarboxamide (71058-35-0)

Guidance literature:

With hydrazine hydrate; In ethanol; at 0 - 20 ℃; for 16.1667h;

Reference yield:

C9H10NS2(1-)*K(1+) (1142816-86-1) → N-(2,6-dimethylphenyl)hydrazine-1-thiocarboxamide (71058-35-0)

Guidance literature:

With hydrazine hydrate; In ethanol; at 80 ℃; for 1h;

DOI:10.1016/j.bmcl.2008.12.088

upstream raw materials:

(2,6-Dimethyl-phenyl)-dithiocarbamic acid

2,6-dimethylaniline

C₉H₁₀NS₂^(1-)*K⁽¹⁺⁾

carbon disulfide

Downstream raw materials:

N-(2,6-dimethylphenyl)-1,2,3,4-thiatriazol-5-amine

C₁₄H₁₄N₄O₃S

N¹-(4-bromobenzylidene)-N⁴-(2,6-dimethylphenyl)thiosemicarbazone

Refernces

• 1、 Qin, Junhu,Zhu, Mei,Zhu, Hongmei,Zhang, Liqiong,Fu, Yihong,Liu, Jiamin,Wang, Zhenchao,OuYang, Guiping. "Synthesis and antitumor activity of novel pyridazinone derivatives containing 1,3,4-thiadiazole moiety". . p. 592 - 599. Retrieved 2020/03/16.
• 2、 Afzal, Saira,Hameed, Abdul,Iqbal, Jamshed,Pelletier, Julie,Sévigny, Jean,al-Rashida, Mariya. "Functionalized Oxoindolin Hydrazine Carbothioamide Derivatives as Highly Potent Inhibitors of Nucleoside Triphosphate Diphosphohydrolases". . . Retrieved 2020/12/18.