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CID 45365723

PubChem CID
45365723
Structure
CID 45365723_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 45365723.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(2-methylpropyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperazine-1-carbothioamide

2.1.2 InChI

InChI=1S/C19H30N4O2S2/c1-16(2)15-21-11-13-22(14-12-21)19(26)20-17-5-7-18(8-6-17)27(24,25)23-9-3-4-10-23/h5-8,16H,3-4,9-15H2,1-2H3,(H,20,26)

2.1.3 InChIKey

LGNZOILZVNYXCO-UHFFFAOYSA-N

2.1.4 SMILES

CC(C)CN1CCN(CC1)C(=S)NC2=CC=C(C=C2)S(=O)(=O)N3CCCC3

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
2.5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
5
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
96.4 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
583
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