(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 Peso molecular: 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

Especificaciones y pureza

≥96%, ≥99%(ee)

Información jurídica

Sold in collaboration with Daicel for research purposes only.

Condiciones de almacenamiento de almacenamiento

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

Enviado en

Wet ice

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

Pureza

≥96%, ≥99%(ee)

Nombres e identificadores

• Pubchem Sid: 504769900
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769900
• Sonrisas canónicas: 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
• Isómeros 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
• Peso molecular: 401.4

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 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
• 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

• Sensibilidad: light sensitive
• Rotación específica [α]: -27.3°, ( c=1.0 in chloroform)
• Punto de fusión (°C): 109-110°C
• Peso molecular: 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