o-Tolylthiourea - ≥96% , CAS No.614-78-8

CAS: 614-78-8 Cat. No.: O159980 Molecular Weight: 166.24 Beilstein Registry Number: 12(3)1878 EC Number: 210-395-3

GRADE & PURITY ≥96%

Synonyms

o-toluylthiourea | D85861 | Thiourea, (2-methylphenyl)- | AKOS000266841 | STK105639 | WLN: SUYZMR B1 | HSDB 6399 | 4K71RZN35H | ACLZYRNSDLQOIA-UHFFFAOYSA-N | 1-(o-tolyl)thiourea | 1-o-tolylthiourea | Thiourea, 1-(2-tolyl)- | tolyl isothiourea | N-(2-METHY

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

o-toluylthiourea | D85861 | Thiourea, (2-methylphenyl)- | AKOS000266841 | STK105639 | WLN: SUYZMR B1 | HSDB 6399 | 4K71RZN35H | ACLZYRNSDLQOIA-UHFFFAOYSA-N | 1-(o-tolyl)thiourea | 1-o-tolylthiourea | Thiourea, 1-(2-tolyl)- | tolyl isothiourea | N-(2-METHY

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488193972
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193972
• Canonical Smiles: CC1=CC=CC=C1NC(=S)N
• IUPAC Name: (2-methylphenyl)thiourea
• InChIKey: ACLZYRNSDLQOIA-UHFFFAOYSA-N
• INCHI: 1S/C8H10N2S/c1-6-4-2-3-5-7(6)10-8(9)11/h2-5H,1H3,(H3,9,10,11)
• Isomeric SMILES: CC1=CC=CC=C1NC(=S)N
• RTECS: YU2975000
• UN Number: 2811
• Packing Group: I
• Molecular Weight: 166.24
• Beilstein: 12(3)1878
• Reaxy-Rn: 2086802
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2086802&ln=

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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 155-158℃
• Molecular Weight: 166.250 g/mol
• XLogP3: 0.900
• 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: 147.000
• 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