N-(4-fluoro-2-isopropoxyphenyl)pyrrolidine-1-carbothioamide - ≥97% , CAS No.1338495-07-0

CAS: 1338495-07-0 Cat. No.: N967587 PubChem CID: 56763748

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)OC1=C(C=CC(=C1)F)NC(=S)N2CCCC2
• IUPAC Name: N-(4-fluoro-2-propan-2-yloxyphenyl)pyrrolidine-1-carbothioamide
• InChIKey: DWJKOLKAPWWYIU-UHFFFAOYSA-N
• INCHI: 1S/C14H19FN2OS/c1-10(2)18-13-9-11(15)5-6-12(13)16-14(19)17-7-3-4-8-17/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,16,19)
• Isomeric SMILES: CC(C)OC1=C(C=CC(=C1)F)NC(=S)N2CCCC2
• PubChem CID: 56763748

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 Fluorobenzenes Alkyl aryl ethers Aryl fluorides Pyrrolidines Thioureas Tertiary amines Azacyclic compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-phenylthiourea - Phenoxy compound - Phenol ether - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Pyrrolidine - Thiourea - Tertiary amine - Ether - Azacycle - Organoheterocyclic compound - Organohalogen compound - Organosulfur compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic 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: 282.380 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 282.12 Da
• Monoisotopic Mass: 282.12 Da
• Topological Polar Surface Area: 56.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 308.000
• 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