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

C18H23N3OS — CID 11943444

IUPAC1-[[(2R,4S,5S)-5-ethynyl-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/C18H23N3OS/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/h1,4-6,10,13-14,16H,7-9,11-12H2,2H3,(H2,19,20,22)/t13-,14-,16+/m0/s1
InChIKeyDHGGSHLHTMCVPA-OFQRWUPVSA-N
MW329.47 g/mol
LogP2.87
Rot. Bonds4

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

1-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea (PubChem CID 11943444) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 1-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea
PubChem CID11943444
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name1-[[(2R,4S,5S)-5-ethynyl-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/C18H23N3OS/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/h1,4-6,10,13-14,16H,7-9,11-12H2,2H3,(H2,19,20,22)/t13-,14-,16+/m0/s1
InChIKeyDHGGSHLHTMCVPA-OFQRWUPVSA-N
XLogP2.87
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea with MolForge

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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
4-methyl-N-[3-(methylsulfanyl)phenyl]piperazine-1-carboxamide
CID 311386
1-(1-Benzylpiperidin-4-yl)-3-[3-(methylsulfanyl)phenyl]urea
CID 17087504
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,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
CID 40724409
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-(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,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea
CID 40780194

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea?
The IUPAC name of 1-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea (CID 11943444) is 1-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[[(2R,4S,5S)-5-ethynyl-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,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea?
The InChIKey is DHGGSHLHTMCVPA-OFQRWUPVSA-N. The full InChI is InChI=1S/C18H23N3OS/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/h1,4-6,10,13-14,16H,7-9,11-12H2,2H3,(H2,19,20,22)/t13-,14-,16+/m0/s1.
What are the key properties of 1-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea?
1-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea has a molecular weight of 329.47 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 11943444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).