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1-[3,5-Bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(dimethylamino)cyclohexyl]thiourea - 97%, high purity , CAS No.620960-26-1
Basic Description
Synonyms
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-(-)-2-(dimethylamino)cyclohexyl]thiourea, AldrichCPR | DS-3777 | 1-(3,5-Bis(trifluoromethyl)phenyl)-3-((1R,2R)-2-(dimethylamino)cyclohexyl)thiourea | 1-[3,5-Bis(trifluoromethyl)phenyl]-3-[(1R,2R)-(-)-2-(dimeth
Specifications & Purity
≥97%
Taxonomic Classification
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.
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
Pubchem Sid
504766478
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504766478
IUPAC Name
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(dimethylamino)cyclohexyl]thiourea
INCHI
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-/m1/s1
InChIKey
NQRCAVZHOLYEBJ-ZIAGYGMSSA-N
Smiles
CN(C)C1CCCCC1NC(=S)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F
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
413.42
Reaxy-Rn
21244305
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21244305&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
87-88°C
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
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I2104129