Pivalic acid 2-[(methylamino)thioxomethyl hydrazide]

Base Information

• Chemical Name: Pivalic acid 2-[(methylamino)thioxomethyl hydrazide]
• CAS No.: 51672-22-1
• Molecular Formula: C7H15 N3 O S
• Molecular Weight: 189.282
• Hs Code.: 2930909090
• European Community (EC) Number: 257-342-0
• DSSTox Substance ID: DTXSID0068658
• Nikkaji Number: J294.874E
• ChEMBL ID: CHEMBL1935528
• Mol file: 51672-22-1.mol

Synonyms:51672-22-1;EINECS 257-342-0;1-Pivaloyl-4-methylthiosemicarbazide;Pivalic acid 2-[(methylamino)thioxomethyl hydrazide];Pivalic acid 2-((methylamino)thioxomethyl hydrazide);2,2-Dimethyl-2'-((methylamino)thioxomethyl)propionohydrazide;2,2-Dimethyl-2'-[(methylamino)thioxomethyl]propionohydrazide;Propanoic acid, 2,2-dimethyl-, 2-((methylamino)thioxomethyl)hydrazide;Propanoic acid, 2,2-dimethyl-, 2-[(methylamino)thioxomethyl]hydrazide;C7H15N3OS;CHEMBL1935528;DTXSID0068658;SCHEMBL11575129;C7-H15-N3-O-S;STL509548;AKOS037490125;2-(2,2-dimethylpropanoyl)-N-methylhydrazinecarbothioamide;2,2-DIMETHYL-N-[(METHYLCARBAMOTHIOYL)AMINO]PROPANAMIDE;2,2-Dimethyl-N'-[(methylamino)thioxomethyl]propanoic acid hydrazide

Chemical Property of Pivalic acid 2-[(methylamino)thioxomethyl hydrazide]

Chemical Property:

• PSA: 85.25000
• Density: 1.096g/cm3
• LogP: 1.33030
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 189.09358328
• Heavy Atom Count: 12
• Complexity: 186

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C(=O)NNC(=S)NC

Technology Process of Pivalic acid 2-[(methylamino)thioxomethyl hydrazide]

There total 1 articles about Pivalic acid 2-[(methylamino)thioxomethyl hydrazide] 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: 44.0%

pivaloyl chloride (3282-30-2) + 4-methylthiosemicarbazide (6610-29-3) → 4-methyl-1-trimethylacetyl-3-thiosemicarbazide (51672-22-1)

Guidance literature:

With pyridine; In tetrahydrofuran; at 20 ℃; for 5h; Reflux;

DOI:10.1016/j.bmcl.2011.10.116

Reference yield: 83.0%

4-methyl-1-trimethylacetyl-3-thiosemicarbazide (51672-22-1) → 2-tert-butyl-5-methylamino-1,3,4-thiadiazole (50608-12-3)

Guidance literature:

With methanesulfonic acid; 1) 15 min, 25 deg C 2) reflux 4 h;

upstream raw materials:

pivaloyl chloride

4-methylthiosemicarbazide

Downstream raw materials:

2-tert-butyl-5-methylamino-1,3,4-thiadiazole

Refernces

• 1、 Faridoon,Hussein, Waleed M.,Vella, Peter,Islam, Nazar Ul,Ollis, David L.,Schenk, Gerhard,McGeary, Ross P.. "3-Mercapto-1,2,4-triazoles and N-acylated thiosemicarbazides as metallo-β-lactamase inhibitors". supporting information; experimental part. p. 380 - 386. Retrieved 2012/02/04.