CID 45365934
PubChem CID
45365934
Structure
Molecular Formula
Status
Non-live
Molecular Weight
459.7 g/mol
Dates
- Create:2010-05-14
Chemical Structure Depiction
1-[1-(3,4-dimethylphenyl)ethyl]-3-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]thiourea
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)
DZGSEBLTVAIOQE-UHFFFAOYSA-N
CC1CC(CN(C1)S(=O)(=O)C2=CC=C(C=C2)NC(=S)NC(C)C3=CC(=C(C=C3)C)C)C
C24H33N3O2S2
Property Name
Property Value
Reference
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
Old substance
CONTENTS