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CID 63183217

PubChem CID
63183217
Structure
CID 63183217_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
289.4 g/mol
Dates
  • Create:
    2012-10-22

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 63183217.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-phenyl-4,5-dihydro-1,3-thiazol-2-amine

2.1.2 InChI

InChI=1S/C14H15N3S2/c1-10-15-7-12(19-10)8-16-14-17-13(9-18-14)11-5-3-2-4-6-11/h2-7,13H,8-9H2,1H3,(H,16,17)

2.1.3 InChIKey

PRSDAKHKVQMLRJ-UHFFFAOYSA-N

2.1.4 SMILES

Isomeric SMILES
CC1=NC=C(S1)CNC2=NC(CS2)C3=CC=CC=C3

2.2 Molecular Formula

C14H15N3S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
289.4 g/mol
Property Name
XLogP3-AA
Property Value
2.8
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
289.07073984 g/mol
Property Name
Monoisotopic Mass
Property Value
289.07073984 g/mol
Property Name
Topological Polar Surface Area
Property Value
90.8A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
329
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS