1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(2-methoxyethyl)thiourea

C11H21N3OS — CID 115571035

IUPAC1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NC1CN2CCC1CC2
InChIInChI=1S/C11H21N3OS/c1-15-7-4-12-11(16)13-10-8-14-5-2-9(10)3-6-14/h9-10H,2-8H2,1H3,(H2,12,13,16)
InChIKeyAXSSHCQZLKHPEV-UHFFFAOYSA-N
MW243.38 g/mol
LogP0.19
Rot. Bonds4

About 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(2-methoxyethyl)thiourea

1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(2-methoxyethyl)thiourea (PubChem CID 115571035) has the molecular formula C11H21N3OS and a molecular weight of 243.38 g/mol. Its IUPAC name is 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(2-methoxyethyl)thiourea
PubChem CID115571035
Molecular FormulaC11H21N3OS
Molecular Weight243.38 g/mol
Exact Mass243.14
IUPAC Name1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NC1CN2CCC1CC2
InChIInChI=1S/C11H21N3OS/c1-15-7-4-12-11(16)13-10-8-14-5-2-9(10)3-6-14/h9-10H,2-8H2,1H3,(H2,12,13,16)
InChIKeyAXSSHCQZLKHPEV-UHFFFAOYSA-N
XLogP0.19
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(2-methylpropyl)thiourea
CID 115571037
N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)butanamide
CID 5024760
1-(2-methoxyethyl)-3-(1-methylpiperidin-3-yl)thiourea
CID 115590134
1-(2-methoxyethyl)-3-(2,2,3,3-tetramethylcyclopropyl)thiourea
CID 115674490
2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3-methoxypropanoic acid
CID 81084927
1-(3,3-dimethylcyclopentyl)-3-(2-methoxyethyl)thiourea
CID 115880253
1-(2-cyclopentylethyl)-3-(2-methoxyethyl)thiourea
CID 115578349
1-(dicyclopropylmethyl)-3-(2-methoxyethyl)thiourea
CID 115577098
1-(cyclohexanecarbonylamino)-3-(2-methoxyethyl)thiourea
CID 17373263
1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-naphthalen-1-ylthiourea
CID 1372712
1-cyclobutyl-3-(3-methoxypropyl)thiourea
CID 115617445
1-(2-cyclohexyloxyethyl)-3-(2-methoxyethyl)thiourea
CID 115588050

Frequently Asked Questions

What is the IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(2-methoxyethyl)thiourea (CID 115571035) is 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(2-methoxyethyl)thiourea is COCCNC(=S)NC1CN2CCC1CC2.
What is the InChIKey of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(2-methoxyethyl)thiourea?
The InChIKey is AXSSHCQZLKHPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3OS/c1-15-7-4-12-11(16)13-10-8-14-5-2-9(10)3-6-14/h9-10H,2-8H2,1H3,(H2,12,13,16).
What are the key properties of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(2-methoxyethyl)thiourea?
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(2-methoxyethyl)thiourea has a molecular weight of 243.38 g/mol, XLogP of 0.19, 4 rotatable bonds, 2 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-(2-methoxyethyl)thiourea is sourced from PubChem (CID 115571035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).