CID 45365761
PubChem CID
45365761
Structure
Molecular Formula
Status
Non-live
Molecular Weight
493.7 g/mol
Dates
- Create:2010-05-14
Chemical Structure Depiction
1-benzyl-3-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylthiourea
InChI=1S/C27H31N3O2S2/c1-21-10-9-11-22(2)30(21)34(31,32)26-18-16-24(17-19-26)28-27(33)29(25-14-7-4-8-15-25)20-23-12-5-3-6-13-23/h3-8,12-19,21-22H,9-11,20H2,1-2H3,(H,28,33)
PJFRCAVHMFEHCW-UHFFFAOYSA-N
CC1CCCC(N1S(=O)(=O)C2=CC=C(C=C2)NC(=S)N(CC3=CC=CC=C3)C4=CC=CC=C4)C
C27H31N3O2S2
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
493.7 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
6
Property Name
Exact Mass
Property Value
493.18576959 g/mol
Property Name
Monoisotopic Mass
Property Value
493.18576959 g/mol
Property Name
Topological Polar Surface Area
Property Value
93.1 A^2
Property Name
Heavy Atom Count
Property Value
34
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
738
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