CID 45365936
PubChem CID
45365936
Structure
Molecular Formula
Status
Non-live
Molecular Weight
507.7 g/mol
Dates
- Create:2010-05-14
Chemical Structure Depiction
1,1-dibenzyl-3-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]thiourea
InChI=1S/C28H33N3O2S2/c1-22-17-23(2)19-31(18-22)35(32,33)27-15-13-26(14-16-27)29-28(34)30(20-24-9-5-3-6-10-24)21-25-11-7-4-8-12-25/h3-16,22-23H,17-21H2,1-2H3,(H,29,34)
OFQNVJAWDPGUJX-UHFFFAOYSA-N
CC1CC(CN(C1)S(=O)(=O)C2=CC=C(C=C2)NC(=S)N(CC3=CC=CC=C3)CC4=CC=CC=C4)C
C28H33N3O2S2
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
507.7 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
7
Property Name
Exact Mass
Property Value
507.20141965 g/mol
Property Name
Monoisotopic Mass
Property Value
507.20141965 g/mol
Property Name
Topological Polar Surface Area
Property Value
93.1 A^2
Property Name
Heavy Atom Count
Property Value
35
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
734
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
Old substance
CONTENTS