1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-methylsulfanylphenyl)imidazolidin-2-one

C17H23N3OS — CID 10543543

IUPAC1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-methylsulfanylphenyl)imidazolidin-2-one
SMILESCSc1cccc(N2CCN(C3CN4CCC3CC4)C2=O)c1
InChIInChI=1S/C17H23N3OS/c1-22-15-4-2-3-14(11-15)19-9-10-20(17(19)21)16-12-18-7-5-13(16)6-8-18/h2-4,11,13,16H,5-10,12H2,1H3
InChIKeySHZHPNYJAOSQKN-UHFFFAOYSA-N
MW317.46 g/mol
LogP2.74
Rot. Bonds3

About 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-methylsulfanylphenyl)imidazolidin-2-one

1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-methylsulfanylphenyl)imidazolidin-2-one (PubChem CID 10543543) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-methylsulfanylphenyl)imidazolidin-2-one.

Molecular Properties

Compound Name1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-methylsulfanylphenyl)imidazolidin-2-one
PubChem CID10543543
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-methylsulfanylphenyl)imidazolidin-2-one
SMILESCSc1cccc(N2CCN(C3CN4CCC3CC4)C2=O)c1
InChIInChI=1S/C17H23N3OS/c1-22-15-4-2-3-14(11-15)19-9-10-20(17(19)21)16-12-18-7-5-13(16)6-8-18/h2-4,11,13,16H,5-10,12H2,1H3
InChIKeySHZHPNYJAOSQKN-UHFFFAOYSA-N
XLogP2.74
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-Aza-bicyclo[2.2.2]oct-3-yl)-3-phenyl-imidazolidin-2-one
CID 10730827
4-methyl-N-[3-(methylsulfanyl)phenyl]piperazine-1-carboxamide
CID 311386
1-[[(2R,4S,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea
CID 40779099
1-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea
CID 25388769
1-[[(2R,4S,5S)-5-(diethylaminomethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea
CID 25389170
1-(3-methylsulfanylphenyl)-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 25389458
1-(3-methylsulfanylphenyl)-3-[[(2R,4S,5S)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 40777193
1-[[(2R,4S,5R)-5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea
CID 40779866
1-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea
CID 11943105
1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea
CID 11943320
1-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea
CID 11943444
N-[3-(methylsulfanyl)phenyl]-octahydro-1H-pyrido[1,2-a]pyrazine-2-carboxamide
CID 20920195

Frequently Asked Questions

What is the IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-methylsulfanylphenyl)imidazolidin-2-one?
The IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-methylsulfanylphenyl)imidazolidin-2-one (CID 10543543) is 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-methylsulfanylphenyl)imidazolidin-2-one.
What is the SMILES notation for 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-methylsulfanylphenyl)imidazolidin-2-one?
The canonical SMILES for 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-methylsulfanylphenyl)imidazolidin-2-one is CSc1cccc(N2CCN(C3CN4CCC3CC4)C2=O)c1.
What is the InChIKey of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-methylsulfanylphenyl)imidazolidin-2-one?
The InChIKey is SHZHPNYJAOSQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-22-15-4-2-3-14(11-15)19-9-10-20(17(19)21)16-12-18-7-5-13(16)6-8-18/h2-4,11,13,16H,5-10,12H2,1H3.
What are the key properties of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-methylsulfanylphenyl)imidazolidin-2-one?
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-methylsulfanylphenyl)imidazolidin-2-one has a molecular weight of 317.46 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-methylsulfanylphenyl)imidazolidin-2-one is sourced from PubChem (CID 10543543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).