p-Tolylthiourea - ≥98% , CAS No.622-52-6

CAS: 622-52-6 Cat. No.: P160446 Molecular Weight: 166.24 Beilstein Registry Number: 12(4)1930 EC Number: 210-740-8 PubChem CID: 722833

GRADE & PURITY ≥98%

Synonyms

EN300-12865 | T0656 | (4-methylphenyl)thiourea | DTXSID40211239 | 1-(p-Tolyl)thiourea | AKOS000113781 | MFCD00041190 | p-Tolyl-isothioharnstoff | N-(4-Methylphenyl)thiourea | NCGC00246120-01 | A833678 | SCHEMBL10785064 | 1-(4-Methylphenyl)-2-thiourea | p-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

EN300-12865 | T0656 | (4-methylphenyl)thiourea | DTXSID40211239 | 1-(p-Tolyl)thiourea | AKOS000113781 | MFCD00041190 | p-Tolyl-isothioharnstoff | N-(4-Methylphenyl)thiourea | NCGC00246120-01 | A833678 | SCHEMBL10785064 | 1-(4-Methylphenyl)-2-thiourea | p-

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488191256
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191256
• Canonical Smiles: CC1=CC=C(C=C1)NC(=S)N
• IUPAC Name: (4-methylphenyl)thiourea
• InChIKey: VXLFMCZPFIKKDZ-UHFFFAOYSA-N
• INCHI: 1S/C8H10N2S/c1-6-2-4-7(5-3-6)10-8(9)11/h2-5H,1H3,(H3,9,10,11)
• Isomeric SMILES: CC1=CC=C(C=C1)NC(=S)N
• RTECS: YU3325000
• PubChem CID: 722833
• Molecular Weight: 166.24
• Beilstein: 12(4)1930
• Reaxy-Rn: 2086619

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: Toluenes Thioureas Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-phenylthiourea - Toluene - Thiourea - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen 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

Associated Targets(Human)

TYR Tclin Tyrosinase (717 Activities)

Discover Target: TYR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

B16 (5829 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 180 °C
• Molecular Weight: 166.250 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 166.056 Da
• Monoisotopic Mass: 166.056 Da
• Topological Polar Surface Area: 70.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 139.000
• 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

References

1. Yibo Yan, Ruilin Yang, Yanan Wang, Yinan Wu, Xiaofei Gu, Xiaoqiang Qiao.  (2024)  Esterified styrene-maleic acid copolymer modified silica as mixed-mode polymer-brush stationary phases for chromatographic separation.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:39116685] [10.1016/j.chroma.2024.465227]