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 Molecular Weight: 439.5 PubChem CID: 101547713

GRADE & PURITY ≥98%,≥99%(ee)

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%, ≥99%(ee)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%, ≥99%(ee)

Names and Identifiers

• Pubchem Sid: 504772765
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772765
• Canonical Smiles: 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
• Isomeric 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
• Molecular Weight: 439.5

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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