1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-naphthalen-1-ylthiourea

C21H27N3S — CID 73147368

IUPAC1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-naphthalen-1-ylthiourea
SMILESCCC1CN2CCC1CC2CNC(=S)Nc1cccc2ccccc12
InChIInChI=1S/C21H27N3S/c1-2-15-14-24-11-10-17(15)12-18(24)13-22-21(25)23-20-9-5-7-16-6-3-4-8-19(16)20/h3-9,15,17-18H,2,10-14H2,1H3,(H2,22,23,25)
InChIKeyAHIFZBURPWSUTA-UHFFFAOYSA-N
MW353.53 g/mol
LogP4.25
Rot. Bonds4

About 1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-naphthalen-1-ylthiourea

1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-naphthalen-1-ylthiourea (PubChem CID 73147368) has the molecular formula C21H27N3S and a molecular weight of 353.53 g/mol. Its IUPAC name is 1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-naphthalen-1-ylthiourea.

Molecular Properties

Compound Name1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-naphthalen-1-ylthiourea
PubChem CID73147368
Molecular FormulaC21H27N3S
Molecular Weight353.53 g/mol
Exact Mass353.19
IUPAC Name1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-naphthalen-1-ylthiourea
SMILESCCC1CN2CCC1CC2CNC(=S)Nc1cccc2ccccc12
InChIInChI=1S/C21H27N3S/c1-2-15-14-24-11-10-17(15)12-18(24)13-22-21(25)23-20-9-5-7-16-6-3-4-8-19(16)20/h3-9,15,17-18H,2,10-14H2,1H3,(H2,22,23,25)
InChIKeyAHIFZBURPWSUTA-UHFFFAOYSA-N
XLogP4.25
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.53
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-phenylthiourea
CID 74714285
1-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-methoxyphenyl)thiourea
CID 162796244
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-naphthalen-1-ylthiourea
CID 71903120
N-[[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-(methylamino)benzamide
CID 11141157
N-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-(methylamino)benzamide
CID 11808799
N-benzyl-1-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 45360416
N-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-phenylbenzamide
CID 162797042
1-phenyl-3-[[(2S,4R,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 162796992
1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-naphthalen-1-ylthiourea
CID 1372712
1-[[(2R,4S,5R)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea
CID 162854631
N-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-4-(trifluoromethyl)benzamide
CID 73149338
1-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea
CID 163017246

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-naphthalen-1-ylthiourea?
The IUPAC name of 1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-naphthalen-1-ylthiourea (CID 73147368) is 1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-naphthalen-1-ylthiourea.
What is the SMILES notation for 1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-naphthalen-1-ylthiourea?
The canonical SMILES for 1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-naphthalen-1-ylthiourea is CCC1CN2CCC1CC2CNC(=S)Nc1cccc2ccccc12.
What is the InChIKey of 1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-naphthalen-1-ylthiourea?
The InChIKey is AHIFZBURPWSUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3S/c1-2-15-14-24-11-10-17(15)12-18(24)13-22-21(25)23-20-9-5-7-16-6-3-4-8-19(16)20/h3-9,15,17-18H,2,10-14H2,1H3,(H2,22,23,25).
What are the key properties of 1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-naphthalen-1-ylthiourea?
1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-naphthalen-1-ylthiourea has a molecular weight of 353.53 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-naphthalen-1-ylthiourea is sourced from PubChem (CID 73147368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).