N-[(1R,2R)-2-Amino-1,2-diphenylethyl]-N'-[3,5-bis(trifluoromethyl)phenyl]thiourea - ≥98% , CAS No.1088705-53-6

CAS: 1088705-53-6 Cat. No.: N281591 Molecular Weight: 483.47 PubChem CID: 49794471

GRADE & PURITY ≥98%

Synonyms

1-((1R,2R)-2-Amino-1,2-diphenylethyl)-3-(3,5-bis(trifluoromethyl)phenyl)thiourea

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

1-((1R, 2R)-2-Amino-1, 2-diphenylethyl)-3-(3, 5-bis(trifluoromethyl)phenyl)thiourea

Specifications & Purity

≥98%

Legal Information

Sold in collaboration with Daicel for research purposes only.

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%

Names and Identifiers

• Canonical Smiles: S=C(N[C@@H]([C@@H](c1ccccc1)N)c1ccccc1)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• IUPAC Name: 1-[(1R,2R)-2-amino-1,2-diphenylethyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
• InChIKey: IYOXSNQTLZTQFG-WOJBJXKFSA-N
• INCHI: 1S/C23H19F6N3S/c24-22(25,26)16-11-17(23(27,28)29)13-18(12-16)31-21(33)32-20(15-9-5-2-6-10-15)19(30)14-7-3-1-4-8-14/h1-13,19-20H,30H2,(H2,31,32,33)/t19-,20-/m1/s1
• Isomeric SMILES: C1=CC=C(C=C1)[C@H]([C@@H](C2=CC=CC=C2)NC(=S)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N
• PubChem CID: 49794471
• Molecular Weight: 483.47

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Trifluoromethylbenzenes N-phenylthioureas Aralkylamines Thioureas Organofluorides Monoalkylamines Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Trifluoromethylbenzene - N-phenylthiourea - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Thiourea - Primary amine - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Primary aliphatic amine - Organic nitrogen compound - Amine - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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

• Specific Rotation[α]: +13.5°, ( c=1.0 in chloroform)
• Melt Point(°C): 91-93°C
• Molecular Weight: 483.500 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 483.12 Da
• Monoisotopic Mass: 483.12 Da
• Topological Polar Surface Area: 82.200 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 607.000
• 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