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

C14H15N3S2 — CID 79289312

IUPAC3-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCc1cc(C(C)n2c(=S)[nH]c3cccnc32)c(C)s1
InChIInChI=1S/C14H15N3S2/c1-8-7-11(10(3)19-8)9(2)17-13-12(16-14(17)18)5-4-6-15-13/h4-7,9H,1-3H3,(H,16,18)
InChIKeyOFXGAUHDEBYNIO-UHFFFAOYSA-N
MW289.43 g/mol
LogP4.38
Rot. Bonds2

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

3-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 79289312) has the molecular formula C14H15N3S2 and a molecular weight of 289.43 g/mol. Its IUPAC name is 3-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name3-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID79289312
Molecular FormulaC14H15N3S2
Molecular Weight289.43 g/mol
Exact Mass289.07
IUPAC Name3-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCc1cc(C(C)n2c(=S)[nH]c3cccnc32)c(C)s1
InChIInChI=1S/C14H15N3S2/c1-8-7-11(10(3)19-8)9(2)17-13-12(16-14(17)18)5-4-6-15-13/h4-7,9H,1-3H3,(H,16,18)
InChIKeyOFXGAUHDEBYNIO-UHFFFAOYSA-N
XLogP4.38
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 54.38
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-(2,5-dimethylthiophen-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 3-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione (CID 79289312) is 3-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 3-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 3-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione is Cc1cc(C(C)n2c(=S)[nH]c3cccnc32)c(C)s1.
What is the InChIKey of 3-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is OFXGAUHDEBYNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S2/c1-8-7-11(10(3)19-8)9(2)17-13-12(16-14(17)18)5-4-6-15-13/h4-7,9H,1-3H3,(H,16,18).
What are the key properties of 3-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione?
3-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 289.43 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 79289312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).