6-chloro-3-(3-methoxycyclopentyl)-1H-imidazo[4,5-b]pyridine-2-thione

C12H14ClN3OS — CID 114118168

IUPAC6-chloro-3-(3-methoxycyclopentyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCOC1CCC(n2c(=S)[nH]c3cc(Cl)cnc32)C1
InChIInChI=1S/C12H14ClN3OS/c1-17-9-3-2-8(5-9)16-11-10(15-12(16)18)4-7(13)6-14-11/h4,6,8-9H,2-3,5H2,1H3,(H,15,18)
InChIKeyIOXNGHOZUDFILR-UHFFFAOYSA-N
MW283.78 g/mol
LogP3.49
Rot. Bonds2

About 6-chloro-3-(3-methoxycyclopentyl)-1H-imidazo[4,5-b]pyridine-2-thione

6-chloro-3-(3-methoxycyclopentyl)-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 114118168) has the molecular formula C12H14ClN3OS and a molecular weight of 283.78 g/mol. Its IUPAC name is 6-chloro-3-(3-methoxycyclopentyl)-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name6-chloro-3-(3-methoxycyclopentyl)-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID114118168
Molecular FormulaC12H14ClN3OS
Molecular Weight283.78 g/mol
Exact Mass283.05
IUPAC Name6-chloro-3-(3-methoxycyclopentyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCOC1CCC(n2c(=S)[nH]c3cc(Cl)cnc32)C1
InChIInChI=1S/C12H14ClN3OS/c1-17-9-3-2-8(5-9)16-11-10(15-12(16)18)4-7(13)6-14-11/h4,6,8-9H,2-3,5H2,1H3,(H,15,18)
InChIKeyIOXNGHOZUDFILR-UHFFFAOYSA-N
XLogP3.49
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 53.49
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-chloro-3-(3-methoxycyclopentyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 6-chloro-3-(3-methoxycyclopentyl)-1H-imidazo[4,5-b]pyridine-2-thione (CID 114118168) is 6-chloro-3-(3-methoxycyclopentyl)-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 6-chloro-3-(3-methoxycyclopentyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 6-chloro-3-(3-methoxycyclopentyl)-1H-imidazo[4,5-b]pyridine-2-thione is COC1CCC(n2c(=S)[nH]c3cc(Cl)cnc32)C1.
What is the InChIKey of 6-chloro-3-(3-methoxycyclopentyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is IOXNGHOZUDFILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3OS/c1-17-9-3-2-8(5-9)16-11-10(15-12(16)18)4-7(13)6-14-11/h4,6,8-9H,2-3,5H2,1H3,(H,15,18).
What are the key properties of 6-chloro-3-(3-methoxycyclopentyl)-1H-imidazo[4,5-b]pyridine-2-thione?
6-chloro-3-(3-methoxycyclopentyl)-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 283.78 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(3-methoxycyclopentyl)-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 114118168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).