N-allyl-N'-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)thiourea

Base Information

• Chemical Name: N-allyl-N'-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)thiourea
• CAS No.: 21487-33-2
• Molecular Formula: C₁₅H₁₈N₄OS
• Molecular Weight: 302.4
• European Community (EC) Number: 651-323-4
• Mol file: 21487-33-2.mol

Synonyms:N-allyl-N'-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)thiourea;21487-33-2;1-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-prop-2-en-1-ylthiourea;SR-01000368725;CBMicro_025154;SCHEMBL5450530;CCG-12312;STK387358;AKOS000601727;AKOS003245542;BIM-0025251.P001;AB00089995-01;SR-01000368725-1;SR-01000368725-2

Chemical Property of N-allyl-N'-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)thiourea

Chemical Property:

• XLogP3: 1.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 302.12013238
• Heavy Atom Count: 21
• Complexity: 468

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=S)NCC=C

Technology Process of N-allyl-N'-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)thiourea

There total 4 articles about N-allyl-N'-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)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: 85.0%

4-amino-2,3-dimethyl-1-phenylpyrazolin-5-one (83-07-8) + N-allyl isothiocyanate (57-06-7,58391-87-0) → 1-allyl-3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-thiourea (21487-33-2)

Guidance literature:

In ethanol; for 1h; Heating;

Reference yield:

1,5-dimethyl-4-nitroso-2-phenyl-1,2-dihydro-pyrazol-3-one (885-11-0) → 1-allyl-3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-thiourea (21487-33-2)

Guidance literature:

Multi-step reaction with 3 steps

1: Zn, glacial acetic acid / 1.) H₂O, C₂H₅OH; 2.) warming

2: 10percent HCl / 6 h / Heating

3: 85 percent / ethanol / 1 h / Heating

With hydrogenchloride; acetic acid; zinc; In ethanol;

Reference yield:

N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pryazol-4-yl)benzamide (5702-68-1) → 1-allyl-3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-thiourea (21487-33-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 10percent HCl / 6 h / Heating

2: 85 percent / ethanol / 1 h / Heating

With hydrogenchloride; In ethanol;

upstream raw materials:

4-amino-2,3-dimethyl-1-phenylpyrazolin-5-one

N-allyl isothiocyanate

1,5-dimethyl-4-nitroso-2-phenyl-1,2-dihydro-pyrazol-3-one

N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pryazol-4-yl)benzamide

Downstream raw materials:

3-Allyl-2-[(E)-1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-ylimino]-[1,3]thiazinan-4-one

4-(2,3-dimethyl-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazol-4-yl)thiosemicarbazide