Thiourea, N-(2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl)-N'-(5-cyano-2-pyridinyl)-

Base Information

• Chemical Name: Thiourea, N-(2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl)-N'-(5-cyano-2-pyridinyl)-
• CAS No.: 181305-34-0
• Molecular Formula: C17H14FN5OS
• Molecular Weight: 355.3894
• DSSTox Substance ID: DTXSID70171110
• Nikkaji Number: J778.041I
• ChEMBL ID: CHEMBL435600
• Mol file: 181305-34-0.mol

Synonyms:181305-34-0;Thiourea, N-(2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl)-N'-(5-cyano-2-pyridinyl)-;N-(2-(2-Cyano-3-methoxy-6-fluorophenethyl))-N'-(2-(5-cyanopyridyl))thiourea;N-[2-(2-Cyano-3-methoxy-6-fluorophenethyl)]-N'-[2-(5-cyanopyridyl)]thiourea;Thiourea, N-[2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl]-N'-(5-cyano-2-pyridinyl)-;BDBM2133;CHEMBL435600;DTXSID70171110;1-[2-(2-cyano-6-fluoro-3-methoxy-phenyl)ethyl]-3-(5-cyano-2-pyridyl)thiourea;3-[2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl]-1-(5-cyanopyridin-2-yl)thiourea;N-(5-Cyano-2-pyridyl)-N'-[2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl]thiourea;N-[2-(2-Cyano-6-fluoro-3-methoxyphenethyl)]-N-[2-(5-cyanopyridyl)]thiourea

Chemical Property of Thiourea, N-(2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl)-N'-(5-cyano-2-pyridinyl)-

Chemical Property:

• Vapor Pressure: 8.86E-13mmHg at 25°C
• Boiling Point: 564.8°C at 760 mmHg
• Flash Point: 295.4°C
• Density: 1.37g/cm³
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 355.09030942
• Heavy Atom Count: 25
• Complexity: 556

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C(=C(C=C1)F)CCNC(=S)NC2=NC=C(C=C2)C#N)C#N

Technology Process of Thiourea, N-(2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl)-N'-(5-cyano-2-pyridinyl)-

There total 10 articles about Thiourea, N-(2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl)-N'-(5-cyano-2-pyridinyl)- 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:

2-bromo-4-fluoro-1-methoxybenzene (452-08-4) → 1-[2-(2-Cyano-6-fluoro-3-methoxy-phenyl)-ethyl]-3-(5-cyano-pyridin-2-yl)-thiourea (181305-34-0)

Guidance literature:

Multi-step reaction with 9 steps

1: NiBr₂, triphenylphosphine, Zn / acetonitrile / 0.5 h / 50 °C

2: 1.) LDA / 1.) THF, -55 deg C, 1 h, 2.) THF, DMF, RT, overnight

3: H₂ / 10percent Pd/C / methanol

4: NaOH / ethanol; H₂O / 0.5 h / Heating

5: NEt₃, phenylphosphoroazidate / tetrahydrofuran / 1 h / 50 °C

6: toluene / Heating

7: conc. aq. HCl

8: acetonitrile / 1 h / Ambient temperature

With hydrogenchloride; sodium hydroxide; phenylphosphoroazidate; hydrogen; triethylamine; triphenylphosphine; nickel dibromide; zinc; lithium diisopropyl amide; palladium on activated charcoal; In tetrahydrofuran; methanol; ethanol; water; toluene; acetonitrile;

DOI:10.1021/jm950639r

Reference yield:

5-fluoro-2-methoxybenzonitrile (189628-38-4) → 1-[2-(2-Cyano-6-fluoro-3-methoxy-phenyl)-ethyl]-3-(5-cyano-pyridin-2-yl)-thiourea (181305-34-0)

Guidance literature:

Multi-step reaction with 8 steps

1: 1.) LDA / 1.) THF, -55 deg C, 1 h, 2.) THF, DMF, RT, overnight

2: H₂ / 10percent Pd/C / methanol

3: NaOH / ethanol; H₂O / 0.5 h / Heating

4: NEt₃, phenylphosphoroazidate / tetrahydrofuran / 1 h / 50 °C

5: toluene / Heating

6: conc. aq. HCl

7: acetonitrile / 1 h / Ambient temperature

With hydrogenchloride; sodium hydroxide; phenylphosphoroazidate; hydrogen; triethylamine; lithium diisopropyl amide; palladium on activated charcoal; In tetrahydrofuran; methanol; ethanol; water; toluene; acetonitrile;

DOI:10.1021/jm950639r

Reference yield:

(E)-3-(2-Cyano-6-fluoro-3-methoxy-phenyl)-acrylic acid ethyl ester → 1-[2-(2-Cyano-6-fluoro-3-methoxy-phenyl)-ethyl]-3-(5-cyano-pyridin-2-yl)-thiourea (181305-34-0)

Guidance literature:

Multi-step reaction with 7 steps

1: H₂ / 10percent Pd/C / methanol

2: NaOH / ethanol; H₂O / 0.5 h / Heating

3: NEt₃, phenylphosphoroazidate / tetrahydrofuran / 1 h / 50 °C

4: toluene / Heating

5: conc. aq. HCl

6: acetonitrile / 1 h / Ambient temperature

With hydrogenchloride; sodium hydroxide; phenylphosphoroazidate; hydrogen; triethylamine; palladium on activated charcoal; In tetrahydrofuran; methanol; ethanol; water; toluene; acetonitrile;

DOI:10.1021/jm950639r

upstream raw materials:

6-aminonicotinonitrile

5-bromo-2-pyridylamine

2-bromo-4-fluoro-1-methoxybenzene

5-fluoro-2-methoxybenzonitrile

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