WAY-243545 - 10mM in DMSO , CAS No.78080-33-8

CAS: 78080-33-8 Cat. No.: W425929 Formula: C₁₄H₂₀N₂S Molecular Weight: 248.39 PubChem CID: 693948

GRADE & PURITY 10mM in DMSO

Synonyms

1-benzyl-3-cyclohexylthiourea|78080-33-8|3-benzyl-1-cyclohexylthiourea|NSC137936|MLS000712342|CHEMBL1425524|DTXSID10999310|STK980431|AKOS000534012|CCG-235383|NSC-137936|WAY-243545|SMR000282109|N'-Benzyl-N-cyclohexylcarbamimidothioic acid|F3096-0795

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

antiprotozoal activity

Specifications

Synonyms

1-benzyl-3-cyclohexylthiourea | 78080-33-8 | 3-benzyl-1-cyclohexylthiourea | NSC137936 | MLS000712342 | CHEMBL1425524 | DTXSID10999310 | STK980431 | AKOS000534012 | CCG-235383 | NSC-137936 | WAY-243545 | SMR000282109 | N'-Benzyl-N-cyclohexylcarbamimidothioic acid | F3096-0795

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Product Properties

ALogP

4.099

HBD Count

2

Rotatable Bond

5

Names and Identifiers

Canonical Smiles

C1CCC(CC1)NC(=S)NCC2=CC=CC=C2

IUPAC Name

1-benzyl-3-cyclohexylthiourea

InChIKey

WUJPBZFYSNBQRH-UHFFFAOYSA-N

INCHI

1S/C14H20N2S/c17-14(16-13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2,(H2,15,16,17)

Isomeric SMILES

C1CCC(CC1)NC(=S)NCC2=CC=CC=C2

PubChem CID

693948

Molecular Weight

248.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Thioureas Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - 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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

Mechanisms of Action

Chemical and Physical Properties

• DMSO(mM) Max Solubility: 10
• Molecular Weight: 248.390 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 248.135 Da
• Monoisotopic Mass: 248.135 Da
• Topological Polar Surface Area: 56.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 230.000
• 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