An official website of the United States government

CID 43525913

PubChem CID
43525913
Structure
CID 43525913_small.png
Molecular Formula
Status
Non-live
Molecular Weight
317.4 g/mol
Dates
  • Create:
    2009-07-21

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 43525913.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5,6-dimethyl-3-(1-pyridin-4-ylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

2.1.2 InChI

InChI=1S/C15H15N3OS2/c1-8-10(3)21-13-12(8)14(19)18(15(20)17-13)9(2)11-4-6-16-7-5-11/h4-7,9H,1-3H3,(H,17,20)

2.1.3 InChIKey

NLQMCTUELJFGBG-UHFFFAOYSA-N

2.1.4 SMILES

CC1=C(SC2=C1C(=O)N(C(=S)N2)C(C)C3=CC=NC=C3)C

2.2 Molecular Formula

C15H15N3OS2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
317.4 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
2
Property Name
Exact Mass
Property Value
317.06565446 g/mol
Property Name
Monoisotopic Mass
Property Value
317.06565446 g/mol
Property Name
Topological Polar Surface Area
Property Value
106 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
439
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