6-bromo-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1H-imidazo[4,5-b]pyridine-2-thione

C13H15BrN4S — CID 79306175

IUPAC6-bromo-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESS=c1[nH]c2cc(Br)cnc2n1C1CCN2CCCC12
InChIInChI=1S/C13H15BrN4S/c14-8-6-9-12(15-7-8)18(13(19)16-9)11-3-5-17-4-1-2-10(11)17/h6-7,10-11H,1-5H2,(H,16,19)
InChIKeyYPGSFWDOTKIXSM-UHFFFAOYSA-N
MW339.26 g/mol
LogP3.27
Rot. Bonds1

About 6-bromo-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1H-imidazo[4,5-b]pyridine-2-thione

6-bromo-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 79306175) has the molecular formula C13H15BrN4S and a molecular weight of 339.26 g/mol. Its IUPAC name is 6-bromo-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name6-bromo-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID79306175
Molecular FormulaC13H15BrN4S
Molecular Weight339.26 g/mol
Exact Mass338.02
IUPAC Name6-bromo-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESS=c1[nH]c2cc(Br)cnc2n1C1CCN2CCCC12
InChIInChI=1S/C13H15BrN4S/c14-8-6-9-12(15-7-8)18(13(19)16-9)11-3-5-17-4-1-2-10(11)17/h6-7,10-11H,1-5H2,(H,16,19)
InChIKeyYPGSFWDOTKIXSM-UHFFFAOYSA-N
XLogP3.27
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 6-bromo-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1H-imidazo[4,5-b]pyridine-2-thione (CID 79306175) is 6-bromo-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 6-bromo-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 6-bromo-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1H-imidazo[4,5-b]pyridine-2-thione is S=c1[nH]c2cc(Br)cnc2n1C1CCN2CCCC12.
What is the InChIKey of 6-bromo-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is YPGSFWDOTKIXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4S/c14-8-6-9-12(15-7-8)18(13(19)16-9)11-3-5-17-4-1-2-10(11)17/h6-7,10-11H,1-5H2,(H,16,19).
What are the key properties of 6-bromo-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1H-imidazo[4,5-b]pyridine-2-thione?
6-bromo-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 339.26 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 79306175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).