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CID 45368839

PubChem CID
45368839
Structure
CID 45368839_small.png
Molecular Formula
Status
Non-live
Molecular Weight
410.6 g/mol
Dates
  • Create:
    2010-05-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45368839.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(2-piperidin-1-ylethyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea

2.1.2 InChI

InChI=1S/C19H30N4O2S2/c24-27(25,23-14-5-2-6-15-23)18-9-7-17(8-10-18)21-19(26)20-11-16-22-12-3-1-4-13-22/h7-10H,1-6,11-16H2,(H2,20,21,26)

2.1.3 InChIKey

UUFNMHLZWQRAAV-UHFFFAOYSA-N

2.1.4 SMILES

C1CCN(CC1)CCNC(=S)NC2=CC=C(C=C2)S(=O)(=O)N3CCCCC3

2.2 Molecular Formula

C19H30N4O2S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
410.6 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
6
Property Name
Exact Mass
Property Value
410.18101856 g/mol
Property Name
Monoisotopic Mass
Property Value
410.18101856 g/mol
Property Name
Topological Polar Surface Area
Property Value
105 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
559
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
0
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