1-(2-Methoxyphenyl)-4,4,6-trimethyl-1,4-dihydropyrimidine-2-thiol , CAS No.42569-89-1

CAS: 42569-89-1 Cat. No.: M975997 Molecular Weight: 262.370

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(NC(=S)N1C2=CC=CC=C2OC)(C)C
• IUPAC Name: 3-(2-methoxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione
• InChIKey: ZJUMNHQSUJLSRH-UHFFFAOYSA-N
• INCHI: 1S/C14H18N2OS/c1-10-9-14(2,3)15-13(18)16(10)11-7-5-6-8-12(11)17-4/h5-9H,1-4H3,(H,15,18)
• Molecular Weight: 262.370

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: Methoxyanilines Phenoxy compounds Methoxybenzenes Anisoles Pyrimidinethiones Alkyl aryl ethers 2-Thiopyrimidines Hydropyrimidines Thioureas Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-phenylthiourea - Methoxyaniline - Anisole - Phenoxy compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - 2-thiopyrimidine - Pyrimidinethione - Thiopyrimidine - Pyrimidine - 1,2,3,4-tetrahydropyrimidine - Hydropyrimidine - Thiourea - Organoheterocyclic compound - Ether - Azacycle - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - 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: 262.370 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 262.114 Da
• Monoisotopic Mass: 262.114 Da
• Topological Polar Surface Area: 56.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 365.000
• 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