1-(1-ethoxy-3-methylbutan-2-yl)-3H-imidazo[4,5-c]pyridine-2-thione

C13H19N3OS — CID 114113692

IUPAC1-(1-ethoxy-3-methylbutan-2-yl)-3H-imidazo[4,5-c]pyridine-2-thione
SMILESCCOCC(C(C)C)n1c(=S)[nH]c2cnccc21
InChIInChI=1S/C13H19N3OS/c1-4-17-8-12(9(2)3)16-11-5-6-14-7-10(11)15-13(16)18/h5-7,9,12H,4,8H2,1-3H3,(H,15,18)
InChIKeyZLUBSNBNVDZQSI-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.33
Rot. Bonds5

About 1-(1-ethoxy-3-methylbutan-2-yl)-3H-imidazo[4,5-c]pyridine-2-thione

1-(1-ethoxy-3-methylbutan-2-yl)-3H-imidazo[4,5-c]pyridine-2-thione (PubChem CID 114113692) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 1-(1-ethoxy-3-methylbutan-2-yl)-3H-imidazo[4,5-c]pyridine-2-thione.

Molecular Properties

Compound Name1-(1-ethoxy-3-methylbutan-2-yl)-3H-imidazo[4,5-c]pyridine-2-thione
PubChem CID114113692
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name1-(1-ethoxy-3-methylbutan-2-yl)-3H-imidazo[4,5-c]pyridine-2-thione
SMILESCCOCC(C(C)C)n1c(=S)[nH]c2cnccc21
InChIInChI=1S/C13H19N3OS/c1-4-17-8-12(9(2)3)16-11-5-6-14-7-10(11)15-13(16)18/h5-7,9,12H,4,8H2,1-3H3,(H,15,18)
InChIKeyZLUBSNBNVDZQSI-UHFFFAOYSA-N
XLogP3.33
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.33
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 1-(1-ethoxy-3-methylbutan-2-yl)-3H-imidazo[4,5-c]pyridine-2-thione?
The IUPAC name of 1-(1-ethoxy-3-methylbutan-2-yl)-3H-imidazo[4,5-c]pyridine-2-thione (CID 114113692) is 1-(1-ethoxy-3-methylbutan-2-yl)-3H-imidazo[4,5-c]pyridine-2-thione.
What is the SMILES notation for 1-(1-ethoxy-3-methylbutan-2-yl)-3H-imidazo[4,5-c]pyridine-2-thione?
The canonical SMILES for 1-(1-ethoxy-3-methylbutan-2-yl)-3H-imidazo[4,5-c]pyridine-2-thione is CCOCC(C(C)C)n1c(=S)[nH]c2cnccc21.
What is the InChIKey of 1-(1-ethoxy-3-methylbutan-2-yl)-3H-imidazo[4,5-c]pyridine-2-thione?
The InChIKey is ZLUBSNBNVDZQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-4-17-8-12(9(2)3)16-11-5-6-14-7-10(11)15-13(16)18/h5-7,9,12H,4,8H2,1-3H3,(H,15,18).
What are the key properties of 1-(1-ethoxy-3-methylbutan-2-yl)-3H-imidazo[4,5-c]pyridine-2-thione?
1-(1-ethoxy-3-methylbutan-2-yl)-3H-imidazo[4,5-c]pyridine-2-thione has a molecular weight of 265.38 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxy-3-methylbutan-2-yl)-3H-imidazo[4,5-c]pyridine-2-thione is sourced from PubChem (CID 114113692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).