6-bromo-3-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione

C12H15BrN4S — CID 79307046

IUPAC6-bromo-3-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCN1CCC(n2c(=S)[nH]c3cc(Br)cnc32)CC1
InChIInChI=1S/C12H15BrN4S/c1-16-4-2-9(3-5-16)17-11-10(15-12(17)18)6-8(13)7-14-11/h6-7,9H,2-5H2,1H3,(H,15,18)
InChIKeySYRKBSSPDITQDC-UHFFFAOYSA-N
MW327.25 g/mol
LogP3.12
Rot. Bonds1

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

6-bromo-3-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 79307046) has the molecular formula C12H15BrN4S and a molecular weight of 327.25 g/mol. Its IUPAC name is 6-bromo-3-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name6-bromo-3-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID79307046
Molecular FormulaC12H15BrN4S
Molecular Weight327.25 g/mol
Exact Mass326.02
IUPAC Name6-bromo-3-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCN1CCC(n2c(=S)[nH]c3cc(Br)cnc32)CC1
InChIInChI=1S/C12H15BrN4S/c1-16-4-2-9(3-5-16)17-11-10(15-12(17)18)6-8(13)7-14-11/h6-7,9H,2-5H2,1H3,(H,15,18)
InChIKeySYRKBSSPDITQDC-UHFFFAOYSA-N
XLogP3.12
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 53.12
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-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 6-bromo-3-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione (CID 79307046) is 6-bromo-3-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 6-bromo-3-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 6-bromo-3-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione is CN1CCC(n2c(=S)[nH]c3cc(Br)cnc32)CC1.
What is the InChIKey of 6-bromo-3-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is SYRKBSSPDITQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4S/c1-16-4-2-9(3-5-16)17-11-10(15-12(17)18)6-8(13)7-14-11/h6-7,9H,2-5H2,1H3,(H,15,18).
What are the key properties of 6-bromo-3-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione?
6-bromo-3-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 327.25 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 79307046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).