1-(3-methylsulfanylphenyl)-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea

C21H32N4OS2 — CID 25389458

IUPAC1-(3-methylsulfanylphenyl)-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESCSc1cccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCSCC2)c1
InChIInChI=1S/C21H32N4OS2/c1-27-20-4-2-3-18(12-20)23-21(26)22-13-19-11-16-5-6-25(19)15-17(16)14-24-7-9-28-10-8-24/h2-4,12,16-17,19H,5-11,13-15H2,1H3,(H2,22,23,26)/t16-,17-,19+/m0/s1
InChIKeyWMFJPPMVYCJXRJ-JENIJYKNSA-N
MW420.65 g/mol
LogP3.29
Rot. Bonds6

About 1-(3-methylsulfanylphenyl)-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea

1-(3-methylsulfanylphenyl)-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (PubChem CID 25389458) has the molecular formula C21H32N4OS2 and a molecular weight of 420.65 g/mol. Its IUPAC name is 1-(3-methylsulfanylphenyl)-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-methylsulfanylphenyl)-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
PubChem CID25389458
Molecular FormulaC21H32N4OS2
Molecular Weight420.65 g/mol
Exact Mass420.20
IUPAC Name1-(3-methylsulfanylphenyl)-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESCSc1cccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCSCC2)c1
InChIInChI=1S/C21H32N4OS2/c1-27-20-4-2-3-18(12-20)23-21(26)22-13-19-11-16-5-6-25(19)15-17(16)14-24-7-9-28-10-8-24/h2-4,12,16-17,19H,5-11,13-15H2,1H3,(H2,22,23,26)/t16-,17-,19+/m0/s1
InChIKeyWMFJPPMVYCJXRJ-JENIJYKNSA-N
XLogP3.29
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.65
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-Aza-bicyclo[2.2.2]oct-3-yl)-3-(3-methylsulfanyl-phenyl)-imidazolidin-2-one
CID 10543543
1-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea
CID 40780627
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-phenyl-3-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 25389337
4-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]-N-(3-methylsulfonylphenyl)piperazine-1-carboxamide
CID 70686028
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-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea
CID 25388796
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-[(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,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea
CID 40780194
1-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea
CID 11943105

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylphenyl)-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The IUPAC name of 1-(3-methylsulfanylphenyl)-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (CID 25389458) is 1-(3-methylsulfanylphenyl)-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.
What is the SMILES notation for 1-(3-methylsulfanylphenyl)-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The canonical SMILES for 1-(3-methylsulfanylphenyl)-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is CSc1cccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCSCC2)c1.
What is the InChIKey of 1-(3-methylsulfanylphenyl)-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The InChIKey is WMFJPPMVYCJXRJ-JENIJYKNSA-N. The full InChI is InChI=1S/C21H32N4OS2/c1-27-20-4-2-3-18(12-20)23-21(26)22-13-19-11-16-5-6-25(19)15-17(16)14-24-7-9-28-10-8-24/h2-4,12,16-17,19H,5-11,13-15H2,1H3,(H2,22,23,26)/t16-,17-,19+/m0/s1.
What are the key properties of 1-(3-methylsulfanylphenyl)-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
1-(3-methylsulfanylphenyl)-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea has a molecular weight of 420.65 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylphenyl)-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is sourced from PubChem (CID 25389458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).