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CID 45368728

PubChem CID
45368728
Structure
CID 45368728_small.png
Molecular Formula
Status
Non-live
Molecular Weight
488.7 g/mol
Dates
  • Create:
    2010-05-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45368728.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]carbamothioylamino]-N-propylbenzamide

2.1.2 InChI

InChI=1S/C24H32N4O3S2/c1-4-16-25-23(29)19-8-10-20(11-9-19)26-24(32)27-21-12-14-22(15-13-21)33(30,31)28-17(2)6-5-7-18(28)3/h8-15,17-18H,4-7,16H2,1-3H3,(H,25,29)(H2,26,27,32)

2.1.3 InChIKey

IWWDTKDBHSRFGB-UHFFFAOYSA-N

2.1.4 SMILES

CCCNC(=O)C1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)S(=O)(=O)N3C(CCCC3C)C

2.2 Molecular Formula

C24H32N4O3S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
488.7 g/mol
Property Name
XLogP3-AA
Property Value
4.1
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
488.19158324 g/mol
Property Name
Monoisotopic Mass
Property Value
488.19158324 g/mol
Property Name
Topological Polar Surface Area
Property Value
131 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
744
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
2
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