Ethionamide

C₈H₁₀N₂S — CID 2761171

About Ethionamide

Ethionamide (PubChem CID 2761171) has the molecular formula C₈H₁₀N₂S and a molecular weight of 166.25 g/mol. Its IUPAC name is 2-ethylpyridine-4-carbothioamide.

Molecular Properties

• Compound Name: Ethionamide
• PubChem CID: 2761171
• Molecular Formula: C₈H₁₀N₂S
• Molecular Weight: 166.25 g/mol
• Exact Mass: 166.06
• IUPAC Name: 2-ethylpyridine-4-carbothioamide
• SMILES: CCc1cc(C(N)=S)ccn1
• InChI: InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)
• InChIKey: AEOCXXJPGCBFJA-UHFFFAOYSA-N
• XLogP: 1.28
• TPSA: 38.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	166.25
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethionamide?

The IUPAC name of Ethionamide (CID 2761171) is 2-ethylpyridine-4-carbothioamide.

What is the SMILES notation for Ethionamide?

The canonical SMILES for Ethionamide is CCc1cc(C(N)=S)ccn1.

What is the InChIKey of Ethionamide?

The InChIKey is AEOCXXJPGCBFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11).

What are the key properties of Ethionamide?

Ethionamide has a molecular weight of 166.25 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Ethionamide is sourced from PubChem (CID 2761171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2761171 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1083 — approved-drug record (CC BY-SA 4.0)

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