3-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-1H-imidazole-2-thione

C11H17N3S — CID 81335487

IUPAC3-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-1H-imidazole-2-thione
SMILESCc1cn(C2CN3CCC2CC3)c(=S)[nH]1
InChIInChI=1S/C11H17N3S/c1-8-6-14(11(15)12-8)10-7-13-4-2-9(10)3-5-13/h6,9-10H,2-5,7H2,1H3,(H,12,15)
InChIKeyAJRFRVVSCUYMBS-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.12
Rot. Bonds1

About 3-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-1H-imidazole-2-thione

3-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-1H-imidazole-2-thione (PubChem CID 81335487) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 3-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-1H-imidazole-2-thione
PubChem CID81335487
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name3-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-1H-imidazole-2-thione
SMILESCc1cn(C2CN3CCC2CC3)c(=S)[nH]1
InChIInChI=1S/C11H17N3S/c1-8-6-14(11(15)12-8)10-7-13-4-2-9(10)3-5-13/h6,9-10H,2-5,7H2,1H3,(H,12,15)
InChIKeyAJRFRVVSCUYMBS-UHFFFAOYSA-N
XLogP2.12
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-3-(2-methylcyclopropyl)-1H-imidazole-2-thione
CID 81335505
3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-methyl-1H-imidazole-2-thione
CID 81336087
3-(2-ethylcyclohexyl)-5-methyl-1H-imidazole-2-thione
CID 81336317
5-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-imidazole-2-thione
CID 81335396
5-methyl-3-(3-methylcyclohexyl)-1H-imidazole-2-thione
CID 81336195
3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.2]octane
CID 15669971
3-(5-methyltetrazol-2-yl)-1-azabicyclo[2.2.2]octane
CID 15669977
1-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloropyrrole-2-carboxylic acid
CID 114603068
3-(4-methyltriazol-2-yl)-1-azabicyclo[2.2.2]octane;hydrochloride
CID 19610889
3-(1-cyclopropylethyl)-5-methyl-1H-imidazole-2-thione
CID 81335021
[4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone
CID 99928811
ethane;3-piperazin-1-yl-1-azabicyclo[2.2.2]octane
CID 143122272

Frequently Asked Questions

What is the IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-1H-imidazole-2-thione (CID 81335487) is 3-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-1H-imidazole-2-thione is Cc1cn(C2CN3CCC2CC3)c(=S)[nH]1.
What is the InChIKey of 3-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-1H-imidazole-2-thione?
The InChIKey is AJRFRVVSCUYMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S/c1-8-6-14(11(15)12-8)10-7-13-4-2-9(10)3-5-13/h6,9-10H,2-5,7H2,1H3,(H,12,15).
What are the key properties of 3-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-1H-imidazole-2-thione?
3-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-1H-imidazole-2-thione has a molecular weight of 223.34 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 81335487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).