WAY-354436 - 10mM in DMSO , CAS No.850023-52-8

CAS: 850023-52-8 Cat. No.: W426248 Fórmula: C₁₉H₂₂FN₃S Peso molecular: 343.46 PubChem CID: 2621155

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

anti HIV- 1

Specifications

Especificaciones y pureza

10mM in DMSO

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Propiedades del producto

ALogP

4.412

Recuento HBD

2

Enlace rotable

6

Nombres e identificadores

Pubchem Sid

528768047

Sonrisas canónicas

C1CN(CCC1NC(=S)NC2=CC=CC=C2F)CC3=CC=CC=C3

IUPAC Name

1-(1-benzylpiperidin-4-yl)-3-(2-fluorophenyl)thiourea

InChIKey

DHNRHIJFIBDZKT-UHFFFAOYSA-N

INCHI

1S/C19H22FN3S/c20-17-8-4-5-9-18(17)22-19(24)21-16-10-12-23(13-11-16)14-15-6-2-1-3-7-15/h1-9,16H,10-14H2,(H2,21,22,24)

Isómeros SMILES

C1CN(CCC1NC(=S)NC2=CC=CC=C2F)CC3=CC=CC=C3

PubChem CID

2621155

Peso molecular

343.46

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: N-phenylthioureas Phenylmethylamines Benzylamines Fluorobenzenes Aralkylamines Aryl fluorides Trialkylamines Thioureas Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylpiperidine - N-phenylthiourea - Benzylamine - Phenylmethylamine - Fluorobenzene - Halobenzene - Aralkylamine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Tertiary aliphatic amine - Tertiary amine - Thiourea - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Amine - Organosulfur compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• 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

Propiedades químicas y físicas

• DMSO (mM) Solubilidad máxima: 10
• Peso molecular: 343.500 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 343.152 Da
• Monoisotopic Mass: 343.152 Da
• Topological Polar Surface Area: 59.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 392.000
• 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