An official website of the United States government

CID 45368744

PubChem CID
45368744
Structure
CID 45368744_small.png
Molecular Formula
Status
Non-live
Molecular Weight
440.6 g/mol
Dates
  • Create:
    2010-05-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45368744.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]-4-(2-hydroxyethyl)piperazine-1-carbothioamide

2.1.2 InChI

InChI=1S/C20H32N4O3S2/c1-16-4-3-5-17(2)24(16)29(26,27)19-8-6-18(7-9-19)21-20(28)23-12-10-22(11-13-23)14-15-25/h6-9,16-17,25H,3-5,10-15H2,1-2H3,(H,21,28)

2.1.3 InChIKey

RWPICVAYRPNFTA-UHFFFAOYSA-N

2.1.4 SMILES

CC1CCCC(N1S(=O)(=O)C2=CC=C(C=C2)NC(=S)N3CCN(CC3)CCO)C

2.2 Molecular Formula

C20H32N4O3S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
440.6 g/mol
Property Name
XLogP3-AA
Property Value
1.7
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
440.19158324 g/mol
Property Name
Monoisotopic Mass
Property Value
440.19158324 g/mol
Property Name
Topological Polar Surface Area
Property Value
117 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
629
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