4-(1-azabicyclo[2.2.2]octan-3-yl)-3H-1,3-thiazole-2-thione

C10H14N2S2 — CID 83986239

IUPAC4-(1-azabicyclo[2.2.2]octan-3-yl)-3H-1,3-thiazole-2-thione
SMILESS=c1[nH]c(C2CN3CCC2CC3)cs1
InChIInChI=1S/C10H14N2S2/c13-10-11-9(6-14-10)8-5-12-3-1-7(8)2-4-12/h6-8H,1-5H2,(H,11,13)
InChIKeyIQYHVCAITFLAHR-UHFFFAOYSA-N
MW226.37 g/mol
LogP2.61
Rot. Bonds1

About 4-(1-azabicyclo[2.2.2]octan-3-yl)-3H-1,3-thiazole-2-thione

4-(1-azabicyclo[2.2.2]octan-3-yl)-3H-1,3-thiazole-2-thione (PubChem CID 83986239) has the molecular formula C10H14N2S2 and a molecular weight of 226.37 g/mol. Its IUPAC name is 4-(1-azabicyclo[2.2.2]octan-3-yl)-3H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-(1-azabicyclo[2.2.2]octan-3-yl)-3H-1,3-thiazole-2-thione
PubChem CID83986239
Molecular FormulaC10H14N2S2
Molecular Weight226.37 g/mol
Exact Mass226.06
IUPAC Name4-(1-azabicyclo[2.2.2]octan-3-yl)-3H-1,3-thiazole-2-thione
SMILESS=c1[nH]c(C2CN3CCC2CC3)cs1
InChIInChI=1S/C10H14N2S2/c13-10-11-9(6-14-10)8-5-12-3-1-7(8)2-4-12/h6-8H,1-5H2,(H,11,13)
InChIKeyIQYHVCAITFLAHR-UHFFFAOYSA-N
XLogP2.61
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 52.61
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

4-(1-azabicyclo[2.2.2]octan-3-yl)-3H-1,3-thiazol-2-one
CID 19018568
4-(1-methylpiperidin-4-yl)-3H-1,3-thiazole-2-thione
CID 116966068
4-(1-methylpiperidin-3-yl)-3H-1,3-thiazole-2-thione
CID 116966069

Frequently Asked Questions

What is the IUPAC name of 4-(1-azabicyclo[2.2.2]octan-3-yl)-3H-1,3-thiazole-2-thione?
The IUPAC name of 4-(1-azabicyclo[2.2.2]octan-3-yl)-3H-1,3-thiazole-2-thione (CID 83986239) is 4-(1-azabicyclo[2.2.2]octan-3-yl)-3H-1,3-thiazole-2-thione.
What is the SMILES notation for 4-(1-azabicyclo[2.2.2]octan-3-yl)-3H-1,3-thiazole-2-thione?
The canonical SMILES for 4-(1-azabicyclo[2.2.2]octan-3-yl)-3H-1,3-thiazole-2-thione is S=c1[nH]c(C2CN3CCC2CC3)cs1.
What is the InChIKey of 4-(1-azabicyclo[2.2.2]octan-3-yl)-3H-1,3-thiazole-2-thione?
The InChIKey is IQYHVCAITFLAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2S2/c13-10-11-9(6-14-10)8-5-12-3-1-7(8)2-4-12/h6-8H,1-5H2,(H,11,13).
What are the key properties of 4-(1-azabicyclo[2.2.2]octan-3-yl)-3H-1,3-thiazole-2-thione?
4-(1-azabicyclo[2.2.2]octan-3-yl)-3H-1,3-thiazole-2-thione has a molecular weight of 226.37 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-azabicyclo[2.2.2]octan-3-yl)-3H-1,3-thiazole-2-thione is sourced from PubChem (CID 83986239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).