N-(tert-butyl)hydrazinecarbothioamide

Base Information

• Chemical Name: N-(tert-butyl)hydrazinecarbothioamide
• CAS No.: 13431-39-5
• Molecular Formula: C5H13N3S
• Molecular Weight: 147.244
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID90353219
• Nikkaji Number: J2.256.164B
• Wikidata: Q82130690
• Mol file: 13431-39-5.mol

Synonyms:13431-39-5;N-(tert-butyl)hydrazinecarbothioamide;4-tert-Butyl-3-thiosemicarbazide;1-amino-3-tert-butylthiourea;N-tert-butylhydrazinecarbothioamide;3-amino-1-tert-butylthiourea;4-tert-butylthiosemicarbazide;N1-(tert-Butyl)hydrazine-1-carbothioamide;Hydrazinecarbothioamide,N-(1,1-dimethylethyl)-;SCHEMBL6529128;DTXSID90353219;MFCD00041304;STK504013;AKOS001045786;AT25004;SB86314;NCGC00322582-01;BS-23279;4-(1,1-dimethylethyl)-3-thiosemicarbazide;CS-0206038;FT-0619485;EN300-07222;AB01318123-02;Z56948425

Chemical Property of N-(tert-butyl)hydrazinecarbothioamide

Chemical Property:

• Vapor Pressure: 0.187mmHg at 25°C
• Melting Point: 139-140°C
• Refractive Index: 1.541
• Boiling Point: 211 °C at 760 mmHg
• Flash Point: 81.4 °C
• PSA: 82.17000
• Density: 1.071 g/cm³
• LogP: 1.60480
• Water Solubility.: Insoluble in water.
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 147.08301860
• Heavy Atom Count: 9
• Complexity: 105

Purity/Quality:

98%min ^*data from raw suppliers

4-tert-Butyl-3-thiosemicarbazide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R22:Harmful if swallowed.
• Hazard Codes: R22:Harmful if swallowed.
• 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: CC(C)(C)NC(=S)NN
• Uses: Reatant in the synthesis of antiproliferative activity of N-substituted 2-amino-5-(2, 4-dihydroxyphenyl)-1, 3, 4-thiadiazoles.

Technology Process of N-(tert-butyl)hydrazinecarbothioamide

There total 4 articles about N-(tert-butyl)hydrazinecarbothioamide 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: 75.0%

tert-butyl isothiocyanate (590-42-1) → 4-tert-butyl-3-thiosemicarbazide (13431-39-5)

Guidance literature:

With hydrazine; In methanol; at 65 - 80 ℃; for 1.33333h;

DOI:10.1002/jhet.5570420705

Reference yield: 63.0%

carbon disulfide (75-15-0,12122-00-8) + tert-butylamine (75-64-9) → 4-tert-butyl-3-thiosemicarbazide (13431-39-5)

Guidance literature:

carbon disulfide; tert-butylamine; With triethylamine;

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

DOI:10.1080/10426500802203053

Reference yield:

N-tert.-Butyl-thiocarbamoylmercaptoessigsaeure (21184-93-0) → 4-tert-butyl-3-thiosemicarbazide (13431-39-5)

Guidance literature:

With sodium hydroxide; hydrazine;

upstream raw materials:

tert-butyl isothiocyanate

N-tert.-Butyl-thiocarbamoylmercaptoessigsaeure

carbon disulfide

tert-butylamine

Downstream raw materials:

5-[(Z)-tert-Butylimino]-3-methyl-1-phenyl-1H-pyrazolo[3,4-d]thiazol-6-ylamine

5-[(E)-tert-Butylimino]-3-phenyl-1H-pyrazolo[3,4-d]thiazol-6-ylamine

5-[(Z)-tert-Butylimino]-1,3-diphenyl-1H-pyrazolo[3,4-d]thiazol-6-ylamine

5-tert-butylimino-3-phenyl-thiazolo[5,4-d]isoxazol-6-ylamine

Refernces

• 1、 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.
• 2、 Panchal, Shyamali N.,Vekariya, Rajesh H.,Patel, Kinjal D.,Prajapati, Shraddha M.,Rajani, Dhanji P.,Rajani, Smita D.,Patel, Hitesh D.. "An efficient synthesis of novel carbohydrate and thiosemicarbazone hybrid benzimidazole derivatives and their antimicrobial evaluation". . p. 604 - 612. Retrieved 2017/01/18.