1-(3,5-Dichlorophenyl)-2-thiourea - ≥97% , CAS No.107707-33-5

CAS: 107707-33-5 Cat. No.: D189594 Molecular Weight: 221.11 EC Number: 677-679-0

GRADE & PURITY ≥97%

Synonyms

A895403 | FT-0614575 | 1-(3,5-Dichlorophenyl)-2-thiourea | 3,5-dichlorophenylthiourea | SB80389 | HMS2812K07 | Tert-butyl8-hydroxy-4,5-dihydro-1H-benzo[c]azepine-2(3H)-carboxylate | 1-(3,5-dichlorophenyl)thiourea | D85866 | SCHEMBL10785056 | STL374099 | T

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

A895403 | FT-0614575 | 1-(3, 5-Dichlorophenyl)-2-thiourea | 3, 5-dichlorophenylthiourea | SB80389 | HMS2812K07 | Tert-butyl8-hydroxy-4, 5-dihydro-1H-benzo[c]azepine-2(3H)-carboxylate | 1-(3, 5-dichlorophenyl)thiourea | D85866 | SCHEMBL10785056 | STL374099 | T

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504761382
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761382
• Canonical Smiles: C1=C(C=C(C=C1Cl)Cl)NC(=S)N
• IUPAC Name: (3,5-dichlorophenyl)thiourea
• InChIKey: BNJARXOEVLYKDN-UHFFFAOYSA-N
• INCHI: 1S/C7H6Cl2N2S/c8-4-1-5(9)3-6(2-4)11-7(10)12/h1-3H,(H3,10,11,12)
• Isomeric SMILES: C1=C(C=C(C=C1Cl)Cl)NC(=S)N
• Molecular Weight: 221.11
• Reaxy-Rn: 3257049
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3257049&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: Dichlorobenzenes Aryl chlorides Thioureas Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-phenylthiourea - 1,3-dichlorobenzene - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Thiourea - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen 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)

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

Associated Targets(non-human)

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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): 175-179℃
• Molecular Weight: 221.110 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 219.963 Da
• Monoisotopic Mass: 219.963 Da
• Topological Polar Surface Area: 70.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 167.000
• 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