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CID 45365936

PubChem CID
45365936
Structure
CID 45365936_small.png
Molecular Formula
Status
Non-live
Molecular Weight
507.7 g/mol
Dates
  • Create:
    2010-05-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45365936.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,1-dibenzyl-3-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]thiourea

2.1.2 InChI

InChI=1S/C28H33N3O2S2/c1-22-17-23(2)19-31(18-22)35(32,33)27-15-13-26(14-16-27)29-28(34)30(20-24-9-5-3-6-10-24)21-25-11-7-4-8-12-25/h3-16,22-23H,17-21H2,1-2H3,(H,29,34)

2.1.3 InChIKey

OFQNVJAWDPGUJX-UHFFFAOYSA-N

2.1.4 SMILES

CC1CC(CN(C1)S(=O)(=O)C2=CC=C(C=C2)NC(=S)N(CC3=CC=CC=C3)CC4=CC=CC=C4)C

2.2 Molecular Formula

C28H33N3O2S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
507.7 g/mol
Property Name
XLogP3-AA
Property Value
5.6
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
507.20141965 g/mol
Property Name
Monoisotopic Mass
Property Value
507.20141965 g/mol
Property Name
Topological Polar Surface Area
Property Value
93.1 A^2
Property Name
Heavy Atom Count
Property Value
35
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
734
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