(S)-1-[3,5-Bis(trifluoromethyl)phenyl]-3-[1-(dimethylamino)-3-methylbutan-2-yl]thiourea - ≥96%,≥99%(ee) , CAS No.1048692-50-7

CAS: 1048692-50-7 Cat. No.: S281662 Molecular Weight: 401.4 PubChem CID: 24898641

GRADE & PURITY ≥96%,≥99%(ee)

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Specifications & Purity

≥96%, ≥99%(ee)

Legal Information

Sold in collaboration with Daicel for research purposes only.

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥96%, ≥99%(ee)

Names and Identifiers

• Pubchem Sid: 504769900
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769900
• Canonical Smiles: CC(C)C(CN(C)C)NC(=S)NC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
• IUPAC Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-1-(dimethylamino)-3-methylbutan-2-yl]thiourea
• InChIKey: KRYYOIQNEMXCQT-CYBMUJFWSA-N
• INCHI: 1S/C16H21F6N3S/c1-9(2)13(8-25(3)4)24-14(26)23-12-6-10(15(17,18)19)5-11(7-12)16(20,21)22/h5-7,9,13H,8H2,1-4H3,(H2,23,24,26)/t13-/m1/s1
• Isomeric SMILES: CC(C)[C@@H](CN(C)C)NC(=S)NC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
• PubChem CID: 24898641
• Molecular Weight: 401.4

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 Trialkylamines Thioureas Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - N-phenylthiourea - Tertiary aliphatic amine - Thiourea - Tertiary amine - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic 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

• Sensitivity: light sensitive
• Specific Rotation[α]: -27.3°, ( c=1.0 in chloroform)
• Melt Point(°C): 109-110°C
• Molecular Weight: 401.400 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 401.136 Da
• Monoisotopic Mass: 401.136 Da
• Topological Polar Surface Area: 59.400 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 442.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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