Acetaldehyde thiosemicarbazone

Base Information

• Chemical Name: Acetaldehyde thiosemicarbazone
• CAS No.: 2302-95-6
• Molecular Formula: C3H7 N3 S
• Molecular Weight: 117.175
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID601293218
• Mol file: 2302-95-6.mol

Synonyms:acetaldehyde thiosemicarbazone;SCHEMBL3066174;DTXSID601293218

Chemical Property of Acetaldehyde thiosemicarbazone

Chemical Property:

• Vapor Pressure: 0.256mmHg at 25°C
• Boiling Point: 205°Cat760mmHg
• Flash Point: 77.8°C
• PSA: 89.54000
• Density: 1.24g/cm³
• LogP: 0.93690
• XLogP3: -0.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 117.03606841
• Heavy Atom Count: 7
• Complexity: 88.2

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC=NNC(=S)N
• General Description: (1E)-3-amino-1-ethylidene-thiourea, also known as acetaldehyde thiosemicarbazone (ATSC), is a compound studied for its spectroscopic, electronic, and optical properties. Quantum mechanical simulations and experimental analyses reveal its structural and electronic characteristics, including contributions to linear and nonlinear optical (NLO) behavior. (1E)-3-amino-1-ethylidene-thiourea's vibrational circular dichroism (VCD) and atoms-in-molecules (AIM) properties further elucidate its molecular interactions and stability. These findings highlight its potential in materials science due to its distinct optical and electronic features.

Technology Process of Acetaldehyde thiosemicarbazone

There total 3 articles about Acetaldehyde thiosemicarbazone 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: 89.2%

acetaldehyde (75-07-0,9002-91-9) + thiosemicarbazide (79-19-6) → acetaldehyde thiosemicarbazone (2302-95-6)

Guidance literature:

With acetic acid; In ethanol; for 24h; Reflux;

DOI:10.1016/j.ejmech.2008.04.002

Reference yield:

2-thiosemicarbazido-propionic acid → acetaldehyde thiosemicarbazone (2302-95-6)

Guidance literature:

Reference yield:

→ acetaldehyde thiosemicarbazone (2302-95-6)

Guidance literature:

3-Methyl-1.2.4-triazolidin-5-thion IIa, Thermolyse;

DOI:10.1246/bcsj.46.677

upstream raw materials:

acetaldehyde

thiosemicarbazide

Downstream raw materials:

5-methyl-1,3,4-thiadiazol-2-amine

[Cu2(μ-Br)2(η1-S-acetaldehyde thiosemicarbazone)2(Ph3P)2]

sulfamethizole

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