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CID 45365934

PubChem CID
45365934
Structure
CID 45365934_small.png
Molecular Formula
Status
Non-live
Molecular Weight
459.7 g/mol
Dates
  • Create:
    2010-05-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45365934.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C24H33N3O2S2/c1-16-12-17(2)15-27(14-16)31(28,29)23-10-8-22(9-11-23)26-24(30)25-20(5)21-7-6-18(3)19(4)13-21/h6-11,13,16-17,20H,12,14-15H2,1-5H3,(H2,25,26,30)

2.1.3 InChIKey

DZGSEBLTVAIOQE-UHFFFAOYSA-N

2.1.4 SMILES

CC1CC(CN(C1)S(=O)(=O)C2=CC=C(C=C2)NC(=S)NC(C)C3=CC(=C(C=C3)C)C)C

2.2 Molecular Formula

C24H33N3O2S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
459.7 g/mol
Property Name
XLogP3-AA
Property Value
5
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
459.20141965 g/mol
Property Name
Monoisotopic Mass
Property Value
459.20141965 g/mol
Property Name
Topological Polar Surface Area
Property Value
102 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
690
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
3
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