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CID 47173868

PubChem CID
47173868
Structure
CID 47173868_small.png
Molecular Formula
Status
Non-live
Molecular Weight
266.36 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47173868.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-[methyl(1-thiophen-2-ylethyl)amino]-2-oxoethyl]cyclopropanecarboxamide

2.1.2 InChI

InChI=1S/C13H18N2O2S/c1-9(11-4-3-7-18-11)15(2)12(16)8-14-13(17)10-5-6-10/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,14,17)

2.1.3 InChIKey

VWVFMMJSAQICSO-UHFFFAOYSA-N

2.1.4 SMILES

CC(C1=CC=CS1)N(C)C(=O)CNC(=O)C2CC2

2.2 Molecular Formula

C13H18N2O2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
266.36 g/mol
Property Name
XLogP3-AA
Property Value
1.1
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
266.10889899 g/mol
Property Name
Monoisotopic Mass
Property Value
266.10889899 g/mol
Property Name
Topological Polar Surface Area
Property Value
77.7 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
331
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