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Compound Fr13296

CAT: 0013-GTR19269907-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19269907-02Size:5 mg
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Description
Compound Fr13296, with CAS No. 852180-43-9, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr13296 provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
CAS Number
852180-43-9
Smiles
CNCc1cccc (c1) -c1csc (C) n1
Molecular Formula
C12H14N2S
Molecular Weight
218.32
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

N-Methyl-N-[3-(2-methyl-1,3-thiazol-4-YL)benzyl]amine
CAS Number852180-43-9
PubChem CID7060568
IUPAC NameN-methyl-1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methanamine
Molecular FormulaC12H14N2S
Molecular Weight218.32
XLogP2.4
Topological Polar Surface Area53.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count15
Formal Charge0
Complexity198
SMILES
CC1=NC(=CS1)C2=CC=CC(=C2)CNC
InChI
InChI=1S/C12H14N2S/c1-9-14-12(8-15-9)11-5-3-4-10(6-11)7-13-2/h3-6,8,13H,7H2,1-2H3
InChIKey
CZCQBTFBIRJBPO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-Methyl-N-[3-(2-methyl-1,3-thiazol-4-YL)benzyl]amine
CAS: 852180-43-9
CID: 7060568
Formula: C12H14N2S
MW: 218.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight218.32
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass218.08776963
Monoisotopic Mass218.08776963
Topological Polar Surface Area53.2 Ų
Heavy Atom Count15
Formal Charge0
Complexity198
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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