1-(4-(Trifluoromethoxy)phenyl)thiourea - ≥98% , CAS No.142229-74-1

CAS: 142229-74-1 Cat. No.: T587203 Molecular Weight: 236.21 EC Number: 672-242-0 PubChem CID: 2777352

GRADE & PURITY ≥98%

Synonyms

FT-0607144 | PS-7645 | EN300-28854 | 1-[4-(trifluoromethoxy)phenyl]-2-thiourea | N-[4-(Trifluoromethoxy)phenyl]thiourea; Thiourea, [4-(trifluoromethoxy)phenyl]- (9CI); N-[4-(Trifluoromethoxy)phenyl]thiourea; (4-Trifluoromethoxyphenyl)thiourea | MFCD000529

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

FT-0607144 | PS-7645 | EN300-28854 | 1-[4-(trifluoromethoxy)phenyl]-2-thiourea | N-[4-(Trifluoromethoxy)phenyl]thiourea; Thiourea, [4-(trifluoromethoxy)phenyl]- (9CI); N-[4-(Trifluoromethoxy)phenyl]thiourea; (4-Trifluoromethoxyphenyl)thiourea | MFCD000529

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Desiccated

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: C1=CC(=CC=C1NC(=S)N)OC(F)(F)F
• IUPAC Name: [4-(trifluoromethoxy)phenyl]thiourea
• InChIKey: UCOXNOVULREFCO-UHFFFAOYSA-N
• INCHI: 1S/C8H7F3N2OS/c9-8(10,11)14-6-3-1-5(2-4-6)13-7(12)15/h1-4H,(H3,12,13,15)
• Isomeric SMILES: C1=CC(=CC=C1NC(=S)N)OC(F)(F)F
• PubChem CID: 2777352
• Molecular Weight: 236.21

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: Phenoxy compounds Phenol ethers Trihalomethanes Thioureas Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-phenylthiourea - Phenoxy compound - Phenol ether - Thiourea - Trihalomethane - Halomethane - Hydrocarbon derivative - Alkyl fluoride - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Organopnictogen compound - 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

• Melt Point(°C): 138-140°
• Molecular Weight: 236.220 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 236.023 Da
• Monoisotopic Mass: 236.023 Da
• Topological Polar Surface Area: 79.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 226.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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