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

C18H25N3OS — CID 163017928

IUPAC1-[[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea
SMILESC=C[C@H]1CN2CC[C@@H]1C[C@@H]2CNC(=O)Nc1cccc(SC)c1
InChIInChI=1S/C18H25N3OS/c1-3-13-12-21-8-7-14(13)9-16(21)11-19-18(22)20-15-5-4-6-17(10-15)23-2/h3-6,10,13-14,16H,1,7-9,11-12H2,2H3,(H2,19,20,22)/t13-,14+,16+/m0/s1
InChIKeyUVGODZFGOFTLTJ-SQWLQELKSA-N
MW331.48 g/mol
LogP3.43
Rot. Bonds5

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

1-[[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea (PubChem CID 163017928) has the molecular formula C18H25N3OS and a molecular weight of 331.48 g/mol. Its IUPAC name is 1-[[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea
PubChem CID163017928
Molecular FormulaC18H25N3OS
Molecular Weight331.48 g/mol
Exact Mass331.17
IUPAC Name1-[[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea
SMILESC=C[C@H]1CN2CC[C@@H]1C[C@@H]2CNC(=O)Nc1cccc(SC)c1
InChIInChI=1S/C18H25N3OS/c1-3-13-12-21-8-7-14(13)9-16(21)11-19-18(22)20-15-5-4-6-17(10-15)23-2/h3-6,10,13-14,16H,1,7-9,11-12H2,2H3,(H2,19,20,22)/t13-,14+,16+/m0/s1
InChIKeyUVGODZFGOFTLTJ-SQWLQELKSA-N
XLogP3.43
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylsulfanylphenyl)-3-[[(2S,4R,5S)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 163039921
1-(3-methylsulfanylphenyl)-3-[[(2R,4S,5S)-5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 40780206
1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 40780236
N-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide
CID 11943041
N-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-phenylbenzamide
CID 11943061
2-[2-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 73149452
N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]benzenesulfonamide
CID 73149157
1-(3-cyanophenyl)-3-[[5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 74736340
1-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(3-methylsulfanylphenyl)urea
CID 23609187
N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]methanesulfonamide
CID 73149153
2-[(3-methylsulfanylphenyl)carbamoylamino]acetic acid
CID 43445764
5-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 11943388

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea?
The IUPAC name of 1-[[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea (CID 163017928) is 1-[[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea is C=C[C@H]1CN2CC[C@@H]1C[C@@H]2CNC(=O)Nc1cccc(SC)c1.
What is the InChIKey of 1-[[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea?
The InChIKey is UVGODZFGOFTLTJ-SQWLQELKSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-3-13-12-21-8-7-14(13)9-16(21)11-19-18(22)20-15-5-4-6-17(10-15)23-2/h3-6,10,13-14,16H,1,7-9,11-12H2,2H3,(H2,19,20,22)/t13-,14+,16+/m0/s1.
What are the key properties of 1-[[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea?
1-[[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea has a molecular weight of 331.48 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 163017928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).