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CID 45365917

PubChem CID
45365917
Structure
CID 45365917_small.png
Molecular Formula
Status
Non-live
Molecular Weight
404.6 g/mol
Dates
  • Create:
    2010-05-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45365917.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)thiourea

2.1.2 InChI

InChI=1S/C19H24N4O2S2/c1-15-4-2-3-13-23(15)27(24,25)18-7-5-17(6-8-18)22-19(26)21-14-16-9-11-20-12-10-16/h5-12,15H,2-4,13-14H2,1H3,(H2,21,22,26)

2.1.3 InChIKey

LSTLIRAACJFSKB-UHFFFAOYSA-N

2.1.4 SMILES

CC1CCCCN1S(=O)(=O)C2=CC=C(C=C2)NC(=S)NCC3=CC=NC=C3

2.2 Molecular Formula

C19H24N4O2S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
404.6 g/mol
Property Name
XLogP3-AA
Property Value
2.4
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
404.13406837 g/mol
Property Name
Monoisotopic Mass
Property Value
404.13406837 g/mol
Property Name
Topological Polar Surface Area
Property Value
115 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
579
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