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

C12H10ClN3S2 — CID 79289141

IUPAC3-[1-(5-chlorothiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCC(c1ccc(Cl)s1)n1c(=S)[nH]c2cccnc21
InChIInChI=1S/C12H10ClN3S2/c1-7(9-4-5-10(13)18-9)16-11-8(15-12(16)17)3-2-6-14-11/h2-7H,1H3,(H,15,17)
InChIKeyGHUDBTKFNPTYPJ-UHFFFAOYSA-N
MW295.82 g/mol
LogP4.42
Rot. Bonds2

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

3-[1-(5-chlorothiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 79289141) has the molecular formula C12H10ClN3S2 and a molecular weight of 295.82 g/mol. Its IUPAC name is 3-[1-(5-chlorothiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name3-[1-(5-chlorothiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID79289141
Molecular FormulaC12H10ClN3S2
Molecular Weight295.82 g/mol
Exact Mass295.00
IUPAC Name3-[1-(5-chlorothiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCC(c1ccc(Cl)s1)n1c(=S)[nH]c2cccnc21
InChIInChI=1S/C12H10ClN3S2/c1-7(9-4-5-10(13)18-9)16-11-8(15-12(16)17)3-2-6-14-11/h2-7H,1H3,(H,15,17)
InChIKeyGHUDBTKFNPTYPJ-UHFFFAOYSA-N
XLogP4.42
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.82
LogP ≤ 54.42
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 3-[1-(5-chlorothiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 3-[1-(5-chlorothiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione (CID 79289141) is 3-[1-(5-chlorothiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 3-[1-(5-chlorothiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 3-[1-(5-chlorothiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione is CC(c1ccc(Cl)s1)n1c(=S)[nH]c2cccnc21.
What is the InChIKey of 3-[1-(5-chlorothiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is GHUDBTKFNPTYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3S2/c1-7(9-4-5-10(13)18-9)16-11-8(15-12(16)17)3-2-6-14-11/h2-7H,1H3,(H,15,17).
What are the key properties of 3-[1-(5-chlorothiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione?
3-[1-(5-chlorothiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 295.82 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-chlorothiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 79289141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).