An official website of the United States government

CID 47414846

PubChem CID
47414846
Structure
CID 47414846_small.png
Molecular Formula
Status
Non-live
Molecular Weight
290.34 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47414846.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(2-amino-2-oxoethyl)-N-methyl-4-(2-sulfanylidene-1H-imidazol-3-yl)benzamide

2.1.2 InChI

InChI=1S/C13H14N4O2S/c1-16(8-11(14)18)12(19)9-2-4-10(5-3-9)17-7-6-15-13(17)20/h2-7H,8H2,1H3,(H2,14,18)(H,15,20)

2.1.3 InChIKey

PIJXGGHQVUWGHT-UHFFFAOYSA-N

2.1.4 SMILES

CN(CC(=O)N)C(=O)C1=CC=C(C=C1)N2C=CNC2=S

2.2 Molecular Formula

C13H14N4O2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
290.34 g/mol
Property Name
XLogP3-AA
Property Value
-0.1
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
290.08374688 g/mol
Property Name
Monoisotopic Mass
Property Value
290.08374688 g/mol
Property Name
Topological Polar Surface Area
Property Value
111 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
444
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