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

C12H15BrN4S — CID 106019635

IUPAC6-bromo-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCN1CCCC1Cn1c(=S)[nH]c2cc(Br)cnc21
InChIInChI=1S/C12H15BrN4S/c1-16-4-2-3-9(16)7-17-11-10(15-12(17)18)5-8(13)6-14-11/h5-6,9H,2-4,7H2,1H3,(H,15,18)
InChIKeyVMJSTGXPZMRVPQ-UHFFFAOYSA-N
MW327.25 g/mol
LogP2.95
Rot. Bonds2

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

6-bromo-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 106019635) has the molecular formula C12H15BrN4S and a molecular weight of 327.25 g/mol. Its IUPAC name is 6-bromo-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name6-bromo-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID106019635
Molecular FormulaC12H15BrN4S
Molecular Weight327.25 g/mol
Exact Mass326.02
IUPAC Name6-bromo-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCN1CCCC1Cn1c(=S)[nH]c2cc(Br)cnc21
InChIInChI=1S/C12H15BrN4S/c1-16-4-2-3-9(16)7-17-11-10(15-12(17)18)5-8(13)6-14-11/h5-6,9H,2-4,7H2,1H3,(H,15,18)
InChIKeyVMJSTGXPZMRVPQ-UHFFFAOYSA-N
XLogP2.95
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 52.95
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-methylpyrrolidin-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 6-bromo-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione (CID 106019635) is 6-bromo-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 6-bromo-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 6-bromo-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione is CN1CCCC1Cn1c(=S)[nH]c2cc(Br)cnc21.
What is the InChIKey of 6-bromo-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is VMJSTGXPZMRVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4S/c1-16-4-2-3-9(16)7-17-11-10(15-12(17)18)5-8(13)6-14-11/h5-6,9H,2-4,7H2,1H3,(H,15,18).
What are the key properties of 6-bromo-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione?
6-bromo-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 327.25 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 106019635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).