[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]thiourea - ≥95% , CAS No.1077628-67-1

CAS: 1077628-67-1 Cat. No.: M1017890 EC Number: 866-161-1 PubChem CID: 71650841

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CN(C=N1)C2=C(C=C(C=C2)NC(=S)N)OC
• IUPAC Name: [3-methoxy-4-(4-methylimidazol-1-yl)phenyl]thiourea
• InChIKey: DBBHFNSGUAJVTQ-UHFFFAOYSA-N
• INCHI: 1S/C12H14N4OS/c1-8-6-16(7-14-8)10-4-3-9(15-12(13)18)5-11(10)17-2/h3-7H,1-2H3,(H3,13,15,18)
• Isomeric SMILES: CC1=CN(C=N1)C2=C(C=C(C=C2)NC(=S)N)OC
• PubChem CID: 71650841

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Phenylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Phenylimidazoles
• Alternative Parents: N-phenylthioureas Methoxyanilines Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers N-substituted imidazoles Heteroaromatic compounds Thioureas Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylimidazole - N-phenylthiourea - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Benzenoid - N-substituted imidazole - Monocyclic benzene moiety - Heteroaromatic compound - Thiourea - Ether - Azacycle - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
• 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: 262.330 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 262.089 Da
• Monoisotopic Mass: 262.089 Da
• Topological Polar Surface Area: 97.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 302.000
• 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