VULM 1457 - ≥98% , CAS No.228544-65-8

CAS: 228544-65-8 Cat. No.: V286658 Fórmula: C₂₅H₂₇N₃O₃S Peso molecular: 449.57 PubChem CID: 9933427

GRADE & PURITY ≥98%

Synonyms

N-[2,6-Di(propan-2-yl)phenyl]-N'-{4-[(4-nitrophenyl)sulfanyl]phenyl}urea | 1-(2,6-Diisopropylphenyl)-3-(4-((4-nitrophenyl)thio)phenyl)urea | 1-[2,6-di(propan-2-yl)phenyl]-3-[4-(4-nitrophenyl)sulfanylphenyl]urea | MS-28146 | SCHEMBL693083 | DTXSID90433020

Storage

Armazenar a 2-8°C

Shipped In

Gelo húmido

Specifications

Sinónimos

N-[2,6-Di(propan-2-yl)phenyl]-N'-{4-[(4-nitrophenyl)sulfanyl]phenyl}urea | 1-(2,6-Diisopropylphenyl)-3-(4-((4-nitrophenyl)thio)phenyl)urea | 1-[2,6-di(propan-2-yl)phenyl]-3-[4-(4-nitrophenyl)sulfanylphenyl]urea | MS-28146 | SCHEMBL693083 | DTXSID90433020

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

Inibidor da acil-CoA: colesterol aciltransferase (ACAT). Diminui os níveis de colesterol no plasma e no fígado de ratos diabéticos-hipercolesterolémicos.

Condições de armazenamento de armazenamento

Armazenar a 2-8°C

Enviado em

Gelo húmido

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

508811125

Sorrisos canónicos

CC(C)C1=C(C(=CC=C1)C(C)C)NC(=O)NC2=CC=C(C=C2)SC3=CC=C(C=C3)[N+](=O)[O-]

IUPAC Name

1-[2,6-di(propan-2-yl)phenyl]-3-[4-(4-nitrophenyl)sulfanylphenyl]urea

InChIKey

XFFITGBWVLQNCD-UHFFFAOYSA-N

INCHI

1S/C25H27N3O3S/c1-16(2)22-6-5-7-23(17(3)4)24(22)27-25(29)26-18-8-12-20(13-9-18)32-21-14-10-19(11-15-21)28(30)31/h5-17H,1-4H3,(H2,26,27,29)

SMILES isoméricas

CC(C)C1=C(C(=CC=C1)C(C)C)NC(=O)NC2=CC=C(C=C2)SC3=CC=C(C=C3)[N+](=O)[O-]

PubChem CID

9933427

Peso molecular

449.57

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Classe Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Classe: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylthioethers
• Alternative Parents: N-phenylureas Cumenes Phenylpropanes Nitrobenzenes Thiophenol ethers Nitroaromatic compounds Ureas Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic zwitterions Organonitrogen compounds Carbonyl compounds Organic oxides Hydrocarbon derivatives Organic salts
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diarylthioether - N-phenylurea - Cumene - Nitrobenzene - Phenylpropane - Thiophenol ether - Nitroaromatic compound - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Organic nitro compound - Urea - Sulfenyl compound - Organic oxoazanium - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic zwitterion - Organic salt - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propriedades químicas e físicas

• Solubilidade: Solvent:DMSO, Max Conc. mg/mL: 44.96, Max Conc. mM: 100
• Peso molecular: 449.600 g/mol
• XLogP3: 6.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 449.177 Da
• Monoisotopic Mass: 449.177 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 592.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1