1-[3,5-Bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(pyrrolidin-1-yl)cyclohexyl]thiourea - ≥98%,≥99%(ee) , CAS No.1314743-49-1

CAS: 1314743-49-1 Cat. No.: B281557 Peso molecular: 439.5 PubChem CID: 101547713

GRADE & PURITY ≥98%,≥99%(ee)

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥98%, ≥99%(ee)

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

Enviado en

Wet ice

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Pureza

≥98%, ≥99%(ee)

Nombres e identificadores

• Pubchem Sid: 504772765
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772765
• Sonrisas canónicas: C1CCC(C(C1)NC(=S)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)N3CCCC3
• IUPAC Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]thiourea
• InChIKey: BSICYYMKFDEOFB-HZPDHXFCSA-N
• INCHI: 1S/C19H23F6N3S/c20-18(21,22)12-9-13(19(23,24)25)11-14(10-12)26-17(29)27-15-5-1-2-6-16(15)28-7-3-4-8-28/h9-11,15-16H,1-8H2,(H2,26,27,29)/t15-,16-/m1/s1
• Isómeros SMILES: C1CC[C@H]([C@@H](C1)NC(=S)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)N3CCCC3
• PubChem CID: 101547713
• Peso molecular: 439.5

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 N-alkylpyrrolidines Trialkylamines Thioureas Azacyclic compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Trifluoromethylbenzene - N-phenylthiourea - Cyclohexylamine - N-alkylpyrrolidine - Pyrrolidine - Tertiary aliphatic amine - Thiourea - Tertiary amine - Azacycle - Organoheterocyclic compound - Alkyl fluoride - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Alkyl halide - 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: 439.500 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 439.152 Da
• Monoisotopic Mass: 439.152 Da
• Topological Polar Surface Area: 59.400 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 539.000
• 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