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CID 45365864

PubChem CID
45365864
Structure
CID 45365864_small.png
Molecular Formula
Status
Non-live
Molecular Weight
446.6 g/mol
Dates
  • Create:
    2010-05-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45365864.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]-1-ethyl-1-(pyridin-4-ylmethyl)thiourea

2.1.2 InChI

InChI=1S/C22H30N4O2S2/c1-4-25(16-19-12-14-23-15-13-19)22(29)24-20-8-10-21(11-9-20)30(27,28)26-17(2)6-5-7-18(26)3/h8-15,17-18H,4-7,16H2,1-3H3,(H,24,29)

2.1.3 InChIKey

ZBQCTDJSNZDWSC-UHFFFAOYSA-N

2.1.4 SMILES

CCN(CC1=CC=NC=C1)C(=S)NC2=CC=C(C=C2)S(=O)(=O)N3C(CCCC3C)C

2.2 Molecular Formula

C22H30N4O2S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
446.6 g/mol
Property Name
XLogP3-AA
Property Value
3.4
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
446.18101856 g/mol
Property Name
Monoisotopic Mass
Property Value
446.18101856 g/mol
Property Name
Topological Polar Surface Area
Property Value
106 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
643
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