N-benzylhydrazinecarbothioamide

Base Information

• Chemical Name: N-benzylhydrazinecarbothioamide
• CAS No.: 13431-41-9
• Molecular Formula: C8H11N3S
• Molecular Weight: 181.261
• Hs Code.: 29309090
• European Community (EC) Number: 673-544-5
• NSC Number: 263514
• DSSTox Substance ID: DTXSID80158639
• Nikkaji Number: J993.248H
• ChEMBL ID: CHEMBL1584244
• Mol file: 13431-41-9.mol

Synonyms:13431-41-9;4-Benzyl-3-thiosemicarbazide;N-benzylhydrazinecarbothioamide;1-amino-3-benzylthiourea;4-Benzylthiosemicarbazide;3-amino-1-benzylthiourea;4-Benzylthiosemicarbazone;Hydrazinecarbothioamide, N-(phenylmethyl)-;N-(Phenylmethyl)hydrazinecarbothioamide;Hydrazinecarbothioamide,N-(phenylmethyl)-;NSC263514;1-Amino-3-benzyl-thiourea;MLS001006810;SCHEMBL457957;N-benzylhydrazine carbothioamide;CHEMBL1584244;DTXSID80158639;1-amino-3-(phenylmethyl)thiourea;HMS1784J10;HMS2759L17;MFCD00025145;STK392848;AKOS000268206;NSC 263514;NSC-263514;SB86042;NCGC00246145-01;AS-32761;SMR000349691;CS-0207402;FT-0617676;FT-0617677;EN300-16954;A806759;Z56828396

Chemical Property of N-benzylhydrazinecarbothioamide

Chemical Property:

• Vapor Pressure: 0.000319mmHg at 25°C
• Melting Point: 128 °C
• Refractive Index: 1.644
• Boiling Point: 320.4 °C at 760 mmHg
• PKA: 10.71±0.70(Predicted)
• Flash Point: 147.6 °C
• PSA: 82.17000
• Density: 1.22 g/cm³
• LogP: 2.00650
• Water Solubility.: Insoluble in water.
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 181.06736854
• Heavy Atom Count: 12
• Complexity: 143

Purity/Quality:

97% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s): R22:Harmful if swallowed.
• Hazard Codes: R22:Harmful if swallowed.
• Statements: 22
• Safety Statements: 36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CNC(=S)NN
• Uses: 4-Benzyl-3-thiosemicarbazide is used as a pharmaceutical intermediate.

Technology Process of N-benzylhydrazinecarbothioamide

There total 13 articles about N-benzylhydrazinecarbothioamide 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: 93.0%

Benzyl isothiocyanate (622-78-6) → 4-benzylthiosemicarbazide (13431-41-9)

Guidance literature:

With hydrazine; In water; isopropyl alcohol; at 20 ℃; for 0.5h;

DOI:10.1021/jm9014394

Reference yield: 82.0%

carbon disulfide (75-15-0,12122-00-8) + benzylamine (100-46-9) → 4-benzylthiosemicarbazide (13431-41-9)

Guidance literature:

carbon disulfide; benzylamine; With ammonium hydroxide;

With sodium monochloroacetic acid;

With hydrazine hydrate;

DOI:10.1134/S1070363212090137

Reference yield: 50.0%

4-methyl-4-phenyl-3-thiosemicarbazide (21076-11-9) + benzylamine (100-46-9) → 4-benzylthiosemicarbazide (13431-41-9)

Guidance literature:

In acetonitrile; Heating;

upstream raw materials:

acetone-4-benzyl-thiosemicarbazone

Benzyl isothiocyanate

carbon disulfide

benzylamine

Downstream raw materials:

Benzyl isothiocyanate

benzyl-[5-(2-methyl-quinolin-4-yl)-[1,3,4]thiadiazol-2-yl]-amine

3-Thiaglutaraldehyd-bis-(4-benzylthiosemicarbazon)

4-methyl-benzaldehyde 4-benzyl-thiosemicarbazone

Refernces

• 1、 Bignon, Jér?me,Brotin, Emilie,Denoyelle, Christophe,El Dine, Assaad Nasr,Elie, Nicolas,Grée, René,Hachem, Ali,Hedir, Siham,Jouanne, Marie,Justaud, Frédéric,Levoin, Nicolas,Paysant, Hippolyte,Poulain, Laurent,Roisnel, Thierry,Roussi, Fanny,Soulieman, Ali,Tasseau, Olivier,Voisin-Chiret, Anne Sophie,Weiswald, Louis Bastien. "Structural revision of the Mcl-1 inhibitor MIM1: synthesis and biological studies on ovarian cancer cells with evaluation of designed analogues". . p. 8968 - 8987. Retrieved 2021/11/04.
• 2、 Darji, Drashti G.,Patel, Dhaval B.,Patel, Hitesh D.,Patel, Krupa R.,Rajani, Dhanji P.,Rajani, Smita D.. "Synthesis of novel quinoline-thiosemicarbazide hybrids and evaluation of their biological activities, molecular docking, molecular dynamics, pharmacophore model studies, and ADME-Tox properties". . . Retrieved 2020/02/13.