Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-(3-cyano-4-(dimethylamino)-2-fluorophenyl)ethyl)-

Base Information

• Chemical Name: Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-(3-cyano-4-(dimethylamino)-2-fluorophenyl)ethyl)-
• CAS No.: 181305-50-0
• Molecular Formula: C17H17BrFN5S
• Molecular Weight: 422.3178
• DSSTox Substance ID: DTXSID80171121
• ChEMBL ID: CHEMBL135808
• Mol file: 181305-50-0.mol

Synonyms:181305-50-0;Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-(3-cyano-4-(dimethylamino)-2-fluorophenyl)ethyl)-;N-(2-(3-Cyano-4-(dimethylamino)-2-fluorophenethyl))-N'-(2-(5-bromopyridyl))thiourea;N-[2-(3-Cyano-4-(dimethylamino)-2-fluorophenethyl)]-N'-[2-(5-bromopyridyl)]thiourea;Thiourea, N-(5-bromo-2-pyridinyl)-N'-[2-[3-cyano-4-(dimethylamino)-2-fluorophenyl]ethyl]-;BDBM2145;CHEMBL135808;DTXSID80171121;1-(5-bromo-2-pyridyl)-3-[2-[3-cyano-4-(dimethylamino)-2-fluoro-phenyl]ethyl]thiourea;1-(5-bromopyridin-2-yl)-3-{2-[3-cyano-4-(dimethylamino)-2-fluorophenyl]ethyl}thiourea;N-[2-(3-Cyano-4-(dimethylamino)-2-fluorophenethyl)]-N-[2-(5-bromopyridyl)]thiourea

Chemical Property of Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-(3-cyano-4-(dimethylamino)-2-fluorophenyl)ethyl)-

Chemical Property:

• Vapor Pressure: 3.11E-12mmHg at 25°C
• Boiling Point: 552.1°Cat760mmHg
• Flash Point: 287.7°C
• Density: 1.51g/cm³
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 421.03721
• Heavy Atom Count: 25
• Complexity: 497

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-(3-cyano-4-(dimethylamino)-2-fluorophenyl)ethyl)-

There total 7 articles about Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-(3-cyano-4-(dimethylamino)-2-fluorophenyl)ethyl)- 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:

6-(dimethylamino)-2-fluoro-3-formylbenzonitrile (148901-53-5) → 1-(5-Bromo-pyridin-2-yl)-3-[2-(3-cyano-4-dimethylamino-2-fluoro-phenyl)-ethyl]-thiourea (181305-50-0)

Guidance literature:

Multi-step reaction with 7 steps

1: toluene / 0.5 h / 50 °C

2: H₂ / 10percent Pd/C / methanol / 1 h / 51.7 Torr

3: Et₃N

4: NaN₃

5: toluene / 90 °C

6: aq. HCl

7: 80 - 100 °C

With hydrogenchloride; sodium azide; hydrogen; triethylamine; palladium on activated charcoal; In methanol; toluene;

DOI:10.1021/jm950639r

Reference yield:

(E)-3-(3-Cyano-4-dimethylamino-2-fluoro-phenyl)-acrylic acid benzyl ester (1027038-54-5) → 1-(5-Bromo-pyridin-2-yl)-3-[2-(3-cyano-4-dimethylamino-2-fluoro-phenyl)-ethyl]-thiourea (181305-50-0)

Guidance literature:

Multi-step reaction with 6 steps

1: H₂ / 10percent Pd/C / methanol / 1 h / 51.7 Torr

2: Et₃N

3: NaN₃

4: toluene / 90 °C

5: aq. HCl

6: 80 - 100 °C

With hydrogenchloride; sodium azide; hydrogen; triethylamine; palladium on activated charcoal; In methanol; toluene;

DOI:10.1021/jm950639r

Reference yield:

3-(3-Cyano-4-dimethylamino-2-fluoro-phenyl)-propionic acid → 1-(5-Bromo-pyridin-2-yl)-3-[2-(3-cyano-4-dimethylamino-2-fluoro-phenyl)-ethyl]-thiourea (181305-50-0)

Guidance literature:

Multi-step reaction with 5 steps

1: Et₃N

2: NaN₃

3: toluene / 90 °C

4: aq. HCl

5: 80 - 100 °C

With hydrogenchloride; sodium azide; triethylamine; In toluene;

DOI:10.1021/jm950639r

upstream raw materials:

imidazole-1-carbothionic acid (5-bromopyridin-2-yl)amide

6-(dimethylamino)-2-fluoro-3-formylbenzonitrile

6-Dimethylamino-2-fluoro-3-(2-isocyanato-ethyl)-benzonitrile

3-(3-Cyano-4-dimethylamino-2-fluoro-phenyl)-propionyl azide

Refernces