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

C14H19BrN4S — CID 79306027

IUPAC6-bromo-3-[(1-ethylpiperidin-4-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCCN1CCC(Cn2c(=S)[nH]c3cc(Br)cnc32)CC1
InChIInChI=1S/C14H19BrN4S/c1-2-18-5-3-10(4-6-18)9-19-13-12(17-14(19)20)7-11(15)8-16-13/h7-8,10H,2-6,9H2,1H3,(H,17,20)
InChIKeyYNZUPILBECKVTR-UHFFFAOYSA-N
MW355.31 g/mol
LogP3.59
Rot. Bonds3

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

6-bromo-3-[(1-ethylpiperidin-4-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 79306027) has the molecular formula C14H19BrN4S and a molecular weight of 355.31 g/mol. Its IUPAC name is 6-bromo-3-[(1-ethylpiperidin-4-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name6-bromo-3-[(1-ethylpiperidin-4-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID79306027
Molecular FormulaC14H19BrN4S
Molecular Weight355.31 g/mol
Exact Mass354.05
IUPAC Name6-bromo-3-[(1-ethylpiperidin-4-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCCN1CCC(Cn2c(=S)[nH]c3cc(Br)cnc32)CC1
InChIInChI=1S/C14H19BrN4S/c1-2-18-5-3-10(4-6-18)9-19-13-12(17-14(19)20)7-11(15)8-16-13/h7-8,10H,2-6,9H2,1H3,(H,17,20)
InChIKeyYNZUPILBECKVTR-UHFFFAOYSA-N
XLogP3.59
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-(cyclopentylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79306904
6-bromo-3-ethyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 79306089
6-bromo-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 106019635
6-bromo-3-(2-cyclobutylethyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 113479064
6-bromo-3-(2-methoxyethyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79306823
6-bromo-3-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79307046
2-(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)acetamide
CID 79306600
6-bromo-3-(2-methyl-3-methylsulfanylpropyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79306326
6-bromo-3-(1-cyclopropylethyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79306312
6-bromo-3-(4,4-dimethylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79306990
4-[(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)methyl]benzonitrile
CID 79306689
6-bromo-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 106374800

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(1-ethylpiperidin-4-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 6-bromo-3-[(1-ethylpiperidin-4-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione (CID 79306027) is 6-bromo-3-[(1-ethylpiperidin-4-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 6-bromo-3-[(1-ethylpiperidin-4-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 6-bromo-3-[(1-ethylpiperidin-4-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione is CCN1CCC(Cn2c(=S)[nH]c3cc(Br)cnc32)CC1.
What is the InChIKey of 6-bromo-3-[(1-ethylpiperidin-4-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is YNZUPILBECKVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4S/c1-2-18-5-3-10(4-6-18)9-19-13-12(17-14(19)20)7-11(15)8-16-13/h7-8,10H,2-6,9H2,1H3,(H,17,20).
What are the key properties of 6-bromo-3-[(1-ethylpiperidin-4-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione?
6-bromo-3-[(1-ethylpiperidin-4-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 355.31 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(1-ethylpiperidin-4-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 79306027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).