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CID 1817440

PubChem CID
1817440
Structure
CID 1817440_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
349.4 g/mol
Dates
  • Create:
    2005-07-12

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 1817440.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(5-cyano-4-oxo-6-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-(methylcarbamoyl)acetamide

2.1.2 InChI

InChI=1S/C13H11N5O3S2/c1-15-12(21)16-9(19)6-23-13-17-10(8-3-2-4-22-8)7(5-14)11(20)18-13/h2-4H,6H2,1H3,(H,17,18,20)(H2,15,16,19,21)

2.1.3 InChIKey

MWXYCXHXADPYIF-UHFFFAOYSA-N

2.1.4 SMILES

CNC(=O)NC(=O)CSC1=NC(=O)C(=C(N1)C2=CC=CS2)C#N

2.2 Molecular Formula

C13H11N5O3S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
349.4 g/mol
Property Name
XLogP3-AA
Property Value
1
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
349.03033158 g/mol
Property Name
Monoisotopic Mass
Property Value
349.03033158 g/mol
Property Name
Topological Polar Surface Area
Property Value
177 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
649
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
0
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