An official website of the United States government

CID 45365720

PubChem CID
45365720
Structure
CID 45365720_small.png
Molecular Formula
Status
Non-live
Molecular Weight
445.6 g/mol
Dates
  • Create:
    2010-05-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45365720.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[1-(4-propan-2-ylphenyl)propyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea

2.1.2 InChI

InChI=1S/C23H31N3O2S2/c1-4-22(19-9-7-18(8-10-19)17(2)3)25-23(29)24-20-11-13-21(14-12-20)30(27,28)26-15-5-6-16-26/h7-14,17,22H,4-6,15-16H2,1-3H3,(H2,24,25,29)

2.1.3 InChIKey

HAQHFWWKJFBYNS-UHFFFAOYSA-N

2.1.4 SMILES

CCC(C1=CC=C(C=C1)C(C)C)NC(=S)NC2=CC=C(C=C2)S(=O)(=O)N3CCCC3

2.2 Molecular Formula

C23H31N3O2S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
445.6 g/mol
Property Name
XLogP3-AA
Property Value
4.7
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
7
Property Name
Exact Mass
Property Value
445.18576959 g/mol
Property Name
Monoisotopic Mass
Property Value
445.18576959 g/mol
Property Name
Topological Polar Surface Area
Property Value
102 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
640
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
1
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