1-[3,5-Bis(trifluoromethyl)phenyl]-3-[(1S,2S)-(+)-2-(dimethylamino)cyclohexyl]thiourea - ≥97% , CAS No.851477-20-8

CAS: 851477-20-8 Cat. No.: B281466 Molecular Weight: 413.4 EC Number: 812-928-0

GRADE & PURITY ≥97%

Synonyms

1-(3,5-bis-trifluoromethylphenyl)-3-((1S,2S)-2-dimethylaminocyclohexyl)-thiourea | 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2S)-2-(dimethylamino)cyclohexyl]thiourea | MFCD09834840 | AKOS022184824 | 3-[3,5-bis(trifluoromethyl)phenyl]-1-[(1S,2S)-2-(dimethy

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1-(3, 5-bis-trifluoromethylphenyl)-3-((1S, 2S)-2-dimethylaminocyclohexyl)-thiourea | 1-[3, 5-bis(trifluoromethyl)phenyl]-3-[(1S, 2S)-2-(dimethylamino)cyclohexyl]thiourea | MFCD09834840 | AKOS022184824 | 3-[3, 5-bis(trifluoromethyl)phenyl]-1-[(1S, 2S)-2-(dimethy

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN(C)C1CCCCC1NC(=S)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F
• IUPAC Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2S)-2-(dimethylamino)cyclohexyl]thiourea
• InChIKey: NQRCAVZHOLYEBJ-KBPBESRZSA-N
• INCHI: 1S/C17H21F6N3S/c1-26(2)14-6-4-3-5-13(14)25-15(27)24-12-8-10(16(18,19)20)7-11(9-12)17(21,22)23/h7-9,13-14H,3-6H2,1-2H3,(H2,24,25,27)/t13-,14-/m0/s1
• Isomeric SMILES: CN(C)[C@H]1CCCC[C@@H]1NC(=S)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F
• Molecular Weight: 413.4
• Reaxy-Rn: 21244305
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21244305&ln=

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

• Molecular Weight: 413.400 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 413.136 Da
• Monoisotopic Mass: 413.136 Da
• Topological Polar Surface Area: 59.400 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 486.000
• 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