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2-(Benzylthio)-4，6-pyrimidinediamine - ≥95%, high purity , CAS No.84890-62-0
Basic Description
Specifications & Purity
≥95%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organosulfur compounds
Class
Thioethers
Subclass
Aryl thioethers
Intermediate Tree Nodes
Not available
Direct Parent
Aryl thioethers
Alternative Parents
Aminopyrimidines and derivatives Alkylarylthioethers Imidolactams Benzene and substituted derivatives Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Aryl thioether - Aminopyrimidine - Alkylarylthioether - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Imidolactam - Heteroaromatic compound - Azacycle - Sulfenyl compound - Organoheterocyclic compound - Amine - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl 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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
2-benzylsulfanylpyrimidine-4,6-diamine
INCHI
InChI=1S/C11H12N4S/c12-9-6-10(13)15-11(14-9)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H4,12,13,14,15)
InChIKey
DAZJCNWHHPUGCC-UHFFFAOYSA-N
Smiles
C1=CC=C(C=C1)CSC2=NC(=CC(=N2)N)N
Isomeric SMILES
C1=CC=C(C=C1)CSC2=NC(=CC(=N2)N)N
PubChem CID
675042
Molecular Weight
232.31
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
232.310 g/mol
XLogP3
1.800
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
3
Exact Mass
232.078 Da
Monoisotopic Mass
232.078 Da
Topological Polar Surface Area
103.000 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
198.000
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
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