N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(1R,2R)-2-(1-piperidinyl)cyclohexyl]thiourea - ≥98%,≥99%(ee) , CAS No.1289514-24-4

CAS: 1289514-24-4 Cat. No.: N281653 Peso molecular: 453.5

GRADE & PURITY ≥98%,≥99%(ee)

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥98%, ≥99%(ee)

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

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

Pureza

≥98%, ≥99%(ee)

Nombres e identificadores

• Pubchem Sid: 504771137
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771137
• Sonrisas canónicas: C1CCN(CC1)C2CCCCC2NC(=S)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
• IUPAC Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-piperidin-1-ylcyclohexyl]thiourea
• InChIKey: JPNIOHVSKNMMJH-IAGOWNOFSA-N
• INCHI: 1S/C20H25F6N3S/c21-19(22,23)13-10-14(20(24,25)26)12-15(11-13)27-18(30)28-16-6-2-3-7-17(16)29-8-4-1-5-9-29/h10-12,16-17H,1-9H2,(H2,27,28,30)/t16-,17-/m1/s1
• Isómeros SMILES: C1CCN(CC1)[C@@H]2CCCC[C@H]2NC(=S)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
• Peso molecular: 453.5
• Reaxy-Rn: 56447289
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=56447289&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass N-phenylthioureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: N-phenylthioureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylthioureas
• Alternative Parents: Trifluoromethylbenzenes Cyclohexylamines Piperidines Trialkylamines Thioureas Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-phenylthiourea - Trifluoromethylbenzene - Cyclohexylamine - Piperidine - Tertiary aliphatic amine - Thiourea - Tertiary amine - Azacycle - Organoheterocyclic compound - Alkyl fluoride - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organopnictogen compound - Organic nitrogen compound - Amine - Alkyl halide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-phenylthioureas. These are compounds containing a N-phenylthiourea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a thiourea group.
• 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

• Peso molecular: 453.500 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 453.167 Da
• Monoisotopic Mass: 453.167 Da
• Topological Polar Surface Area: 59.400 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 554.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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