Thiambutosine - Moligand™, ≥95% , CAS No.500-89-0

CAS: 500-89-0 Cat. No.: T668785 Molecular Weight: 343.49

GRADE & PURITY Moligand™, ≥95%

Synonyms

Thiambutosine | Thiambutosin | Ciba 1906 | Summit 1906 | SU 1906 | NSC 682 | 1-(p-Butoxyphenyl)-3-(p-dimethylaminophenyl)-2-thiourea | CIBA-1906 | NSC-682 | 4-Butoxy-4'-(dimethylamino)thiocarbanilide | CARBANILIDE, 4-BUTOXY-4'-(DIMETHYLAMINO)THIO- | X92J9

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Overview

Thiambutosine is an inhibitor of Mycobacterium leprae. In animal experiments, Thiambutosine can inhibit leprosy infection by intramuscular injection.

Specifications

Synonyms

Thiambutosine | Thiambutosin | Ciba 1906 | Summit 1906 | SU 1906 | NSC 682 | 1-(p-Butoxyphenyl)-3-(p-dimethylaminophenyl)-2-thiourea | CIBA-1906 | NSC-682 | 4-Butoxy-4'-(dimethylamino)thiocarbanilide | CARBANILIDE, 4-BUTOXY-4'-(DIMETHYLAMINO)THIO- | X92J9

Specifications & Purity

Moligand™, ≥95%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥95%

Product Properties

• ALogP: 4.4

Names and Identifiers

• Pubchem Sid: 528767495
• Canonical Smiles: CCCCOC1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)N(C)C
• IUPAC Name: 1-(4-butoxyphenyl)-3-[4-(dimethylamino)phenyl]thiourea
• InChIKey: JYCBKPOKWDDOOV-UHFFFAOYSA-N
• INCHI: 1S/C19H25N3OS/c1-4-5-14-23-18-12-8-16(9-13-18)21-19(24)20-15-6-10-17(11-7-15)22(2)3/h6-13H,4-5,14H2,1-3H3,(H2,20,21,24)
• Isomeric SMILES: CCCCOC1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)N(C)C
• Molecular Weight: 343.49

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: Phenoxy compounds Phenol ethers Dialkylarylamines Aniline and substituted anilines Alkyl aryl ethers Thioureas Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-phenylthiourea - Phenol ether - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Phenoxy compound - Alkyl aryl ether - Thiourea - Tertiary amine - Ether - Amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen 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)

PTGES Tchem Prostaglandin E synthase (1 Activities)

Discover Target: PTGES

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Associated Targets(non-human)

PTGES Prostaglandin E synthase (10 Activities)

Discover Target: PTGES

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Molecular Weight: 343.500 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 343.172 Da
• Monoisotopic Mass: 343.172 Da
• Topological Polar Surface Area: 68.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 362.000
• 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