CID 45365720
PubChem CID
45365720
Structure
Molecular Formula
Status
Non-live
Molecular Weight
445.6 g/mol
Dates
- Create:2010-05-14
Chemical Structure Depiction
1-[1-(4-propan-2-ylphenyl)propyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
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)
HAQHFWWKJFBYNS-UHFFFAOYSA-N
CCC(C1=CC=C(C=C1)C(C)C)NC(=S)NC2=CC=C(C=C2)S(=O)(=O)N3CCCC3
C23H31N3O2S2
Property Name
Property Value
Reference
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
Old substance
CONTENTS