{[(1H-pyrrol-2-yl)methylidene]amino}thiourea

Base Information

• Chemical Name: {[(1H-pyrrol-2-yl)methylidene]amino}thiourea
• CAS No.: 5451-36-5
• Molecular Formula: C6H8N4S
• Molecular Weight: 168.24
• DSSTox Substance ID: DTXSID801230402
• Mol file: 5451-36-5.mol

Synonyms:{[(1H-pyrrol-2-yl)methylidene]amino}thiourea;DTXSID801230402;pyrrole-2-aldehyde thiosemicarbazone;AKOS017263363;2-(1H-Pyrrol-2-ylmethylene)hydrazinecarbothioamide

Chemical Property of {[(1H-pyrrol-2-yl)methylidene]amino}thiourea

Chemical Property:

• Vapor Pressure: 0.00172mmHg at 25°C
• Boiling Point: 293.5°Cat760mmHg
• Flash Point: 131.3°C
• Density: 1.4g/cm³
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 168.04696745
• Heavy Atom Count: 11
• Complexity: 168

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CNC(=C1)C=NNC(=S)N

Technology Process of {[(1H-pyrrol-2-yl)methylidene]amino}thiourea

There total 2 articles about {[(1H-pyrrol-2-yl)methylidene]amino}thiourea 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: 84.0%

2-pyrrole aldehyde (1003-29-8,254729-95-8) + thiosemicarbazide (79-19-6) → 2-(1H-pyrrol-2-ylmethylene)hydrazinecarbothioamide (5451-36-5,433215-03-3)

Guidance literature:

With acetic acid; In ethanol; at 80 ℃; for 0.166667h; Microwave irradiation;

DOI:10.17179/excli2017-208

Reference yield:

→ 2-(1H-pyrrol-2-ylmethylene)hydrazinecarbothioamide (5451-36-5,433215-03-3)

Guidance literature:

DOI:10.1021/jm00285a023

Reference yield: 99.0%

2-(1H-pyrrol-2-ylmethylene)hydrazinecarbothioamide (5451-36-5,433215-03-3) + α-bromoacetophenone (70-11-1) → pyrrole-2-carboxaldehyde (4-phenyl-1,3-thiazol-2-yl)hydrazone

Guidance literature:

In isopropyl alcohol; for 2h; Reflux;

DOI:10.1128/AAC.04601-14

upstream raw materials:

2-pyrrole aldehyde

thiosemicarbazide

Downstream raw materials:

Pd(η(3)-N(4),N(5),N(3)-pyrrole-2-carbaldehyde thiosemicarbazone)(PPh3)

[Pt(η3-N(4),N(3),S-pyrroleC(2)H=N(3)-N(2)=C(1)S(1-)-N(1)H2)(PPh3)]

Pt(κ(3)-N,N,S-pyrrole-2-carbaldehyde thiosemicarbazone(-1H))(κ(1)-P-PPh2CH2P(O)Ph2))