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CID 45365761

PubChem CID
45365761
Structure
CID 45365761_small.png
Molecular Formula
Status
Non-live
Molecular Weight
493.7 g/mol
Dates
  • Create:
    2010-05-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45365761.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-benzyl-3-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylthiourea

2.1.2 InChI

InChI=1S/C27H31N3O2S2/c1-21-10-9-11-22(2)30(21)34(31,32)26-18-16-24(17-19-26)28-27(33)29(25-14-7-4-8-15-25)20-23-12-5-3-6-13-23/h3-8,12-19,21-22H,9-11,20H2,1-2H3,(H,28,33)

2.1.3 InChIKey

PJFRCAVHMFEHCW-UHFFFAOYSA-N

2.1.4 SMILES

CC1CCCC(N1S(=O)(=O)C2=CC=C(C=C2)NC(=S)N(CC3=CC=CC=C3)C4=CC=CC=C4)C

2.2 Molecular Formula

C27H31N3O2S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
493.7 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
6
Property Name
Exact Mass
Property Value
493.18576959 g/mol
Property Name
Monoisotopic Mass
Property Value
493.18576959 g/mol
Property Name
Topological Polar Surface Area
Property Value
93.1 A^2
Property Name
Heavy Atom Count
Property Value
34
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
738
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