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

C13H18N4S — CID 106019587

IUPAC5-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCc1ccc2[nH]c(=S)n(CC3CCCN3C)c2n1
InChIInChI=1S/C13H18N4S/c1-9-5-6-11-12(14-9)17(13(18)15-11)8-10-4-3-7-16(10)2/h5-6,10H,3-4,7-8H2,1-2H3,(H,15,18)
InChIKeyHRTFHBVQZGPNCM-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.50
Rot. Bonds2

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

5-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 106019587) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 5-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name5-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID106019587
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name5-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCc1ccc2[nH]c(=S)n(CC3CCCN3C)c2n1
InChIInChI=1S/C13H18N4S/c1-9-5-6-11-12(14-9)17(13(18)15-11)8-10-4-3-7-16(10)2/h5-6,10H,3-4,7-8H2,1-2H3,(H,15,18)
InChIKeyHRTFHBVQZGPNCM-UHFFFAOYSA-N
XLogP2.50
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.50
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 5-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 5-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione (CID 106019587) is 5-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 5-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 5-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione is Cc1ccc2[nH]c(=S)n(CC3CCCN3C)c2n1.
What is the InChIKey of 5-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is HRTFHBVQZGPNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-9-5-6-11-12(14-9)17(13(18)15-11)8-10-4-3-7-16(10)2/h5-6,10H,3-4,7-8H2,1-2H3,(H,15,18).
What are the key properties of 5-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione?
5-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 262.38 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 106019587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).