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

C15H19N3OS — CID 107850902

IUPAC3-[2-(cyclohexen-1-yl)ethyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCOc1ccc2[nH]c(=S)n(CCC3=CCCCC3)c2n1
InChIInChI=1S/C15H19N3OS/c1-19-13-8-7-12-14(17-13)18(15(20)16-12)10-9-11-5-3-2-4-6-11/h5,7-8H,2-4,6,9-10H2,1H3,(H,16,20)
InChIKeyKPSGPAGENAKDJV-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.99
Rot. Bonds4

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

3-[2-(cyclohexen-1-yl)ethyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 107850902) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID107850902
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name3-[2-(cyclohexen-1-yl)ethyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCOc1ccc2[nH]c(=S)n(CCC3=CCCCC3)c2n1
InChIInChI=1S/C15H19N3OS/c1-19-13-8-7-12-14(17-13)18(15(20)16-12)10-9-11-5-3-2-4-6-11/h5,7-8H,2-4,6,9-10H2,1H3,(H,16,20)
InChIKeyKPSGPAGENAKDJV-UHFFFAOYSA-N
XLogP3.99
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(2-cyclopropylethyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 113286821
3-[2-(cyclohexen-1-yl)ethyl]-1H-benzimidazole-2-thione
CID 82089640
3-[2-(cyclohexen-1-yl)ethyl]-6-methyl-1H-benzimidazole-2-thione
CID 107850907
5-methoxy-3-(2-pyridin-2-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321614
3-[2-(cyclopenten-1-yl)ethyl]-6-methoxy-1H-benzimidazole-2-thione
CID 106171644
3-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 807484
5-methoxy-3-[(1-methylpyrazol-4-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321867
3-[[1-(dimethylamino)cyclobutyl]methyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 105419282
5-methoxy-3-(4,4,4-trifluorobutyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 115520833
5-methoxy-3-(2-pyrazol-1-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321762
9-[2-(cyclopenten-1-yl)ethyl]-6-methoxy-7H-purine-8-thione
CID 106171658
3-[2-(cyclopenten-1-yl)ethyl]-6-methyl-1H-benzimidazole-2-thione
CID 106171698

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione (CID 107850902) is 3-[2-(cyclohexen-1-yl)ethyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione is COc1ccc2[nH]c(=S)n(CCC3=CCCCC3)c2n1.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is KPSGPAGENAKDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-19-13-8-7-12-14(17-13)18(15(20)16-12)10-9-11-5-3-2-4-6-11/h5,7-8H,2-4,6,9-10H2,1H3,(H,16,20).
What are the key properties of 3-[2-(cyclohexen-1-yl)ethyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione?
3-[2-(cyclohexen-1-yl)ethyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 289.40 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)ethyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 107850902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).