4-Ethyl-3-thiosemicarbazide

Base Information

• Chemical Name: 4-Ethyl-3-thiosemicarbazide
• CAS No.: 13431-34-0
• Molecular Formula: C3H9 N3 S
• Molecular Weight: 119.191
• Hs Code.: 2930909090
• European Community (EC) Number: 236-553-1
• NSC Number: 84217
• DSSTox Substance ID: DTXSID3065451
• Nikkaji Number: J124.116H
• Mol file: 13431-34-0.mol

Synonyms:4-Ethyl-3-thiosemicarbazide;13431-34-0;N-Ethylhydrazinecarbothioamide;1-amino-3-ethylthiourea;4-Ethylthiosemicarbazide;Hydrazinecarbothioamide, N-ethyl-;Ethylthiosemicarbazide;Semicarbazide, 4-ethyl-3-thio-;B 1131;4-ethyl-thiosemicarbazide;EINECS 236-553-1;NSC 84217;Thiosemicarbazide, 4-ethyl-;SCHEMBL940750;N-ethylhydrazine carbothioamide;N-Ethylhydrazinecarbothioamide #;3-AMINO-1-ETHYLTHIOUREA;DTXSID3065451;NSC84217;4-Ethyl-3-thiosemicarbazide, 97%;CCG-40480;MFCD00007618;NSC-84217;STK801323;AKOS001055057;LS-08640;CS-0187585;FT-0682170;EN300-17590;D97435;A887934;J-006513;Z56965890;F6660-0121

Chemical Property of 4-Ethyl-3-thiosemicarbazide

Chemical Property:

• Vapor Pressure: 0.63mmHg at 25°C
• Melting Point: 82-84 °C(lit.)
• Refractive Index: 1.5800 (estimate)
• Boiling Point: 187.4°Cat760mmHg
• PKA: 10.91±0.70(Predicted)
• Flash Point: 67.2°C
• PSA: 82.17000
• Density: 1.142g/cm³
• LogP: 0.82620
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• XLogP3: -0.4
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 119.05171847
• Heavy Atom Count: 7
• Complexity: 63.2

Purity/Quality:

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

4-Ethyl-3-thiosemicarbazide ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCNC(=S)NN
• Uses: 4-Ethyl-3-thiosemicarbazide is useful in the synthesis of saccharin which exhibits strong cytotoxic activity against the MCF-7 and MDA-MB-231 human breast cancer cell lines.

Technology Process of 4-Ethyl-3-thiosemicarbazide

There total 6 articles about 4-Ethyl-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: 95.0%

→ N-ethylthiosemicarbazide (13431-34-0)

Guidance literature:

Reference yield: 76.0%

carbon disulfide (75-15-0,12122-00-8) + ethylamine (75-04-7,85404-22-4) → N-ethylthiosemicarbazide (13431-34-0)

Guidance literature:

carbon disulfide; ethylamine; With triethylamine;

With hydrazine hydrate; In water; for 24h; Reflux;

DOI:10.1080/10426500802203053

Reference yield: 45.0%

Ethyl isothiocyanate (542-85-8) → N-ethylthiosemicarbazide (13431-34-0)

Guidance literature:

With hydrazine hydrate; In methanol; at 20 ℃; for 3h; Cooling with ice;

upstream raw materials:

Ethyl isothiocyanate

hydrazinecarbodithioic acid methyl ester

ethylamine

carbon disulfide

Downstream raw materials:

4-ethyl-1-formyl thiosemicarbazide

2-benzylidene-N-ethylhydrazinecarbothioamide

2-(ethylamino)-5-methyl-1,3,4-thiadiazole

2-(ethylamino)-1,3,4-thiadiazole

Refernces

• 1、 Costello, Cait,Karpanen, Tarja,Lambert, Peter A.,Mistry, Preena,Parker, Katy J.,Rathbone, Daniel L.,Ren, Jiangmeng,Wheeldon, Laura,Worthington, Tony. "Thiosemicarbazones active against Clostridium difficile". . p. 1708 - 1711. Retrieved 2008.
• 2、 Wiles,D.M.,Suprunchuk,T.. "-". . p. 1865 - 1871. Retrieved 1968.
• 3、 ?zkay, Yusuf,Kaplanc?kl?, Zafer As?m,Kurban, Berkant,Levent, Serkan,Osmaniye, Derya,Sa?l?k, Begüm Nurpelin. "Novel thiosemicarbazone derivatives: In vitro and in silico evaluation as potential mao-b inhibitors". . . Retrieved 2021/11/11.
• 4、 Acar ?evik, Ulviye,Osmaniye, Derya,Sa?lik, Begüm N.,Levent, Serkan,K. ?avu?o?lu, Betül,Karaduman, Abdullah B.,D. ?zkay, ümide,?zkay, Yusuf,Kaplancikli, Zafer A.,Turan, Gülhan. "Synthesis of new benzothiazole derivatives bearing thiadiazole as monoamine oxidase inhibitors". . p. 2225 - 2233. Retrieved 2020/03/04.