1-[2-(2-hydroxyethoxy)ethyl]-2-oxopyridine-3-carbothioamide

C₁₀H₁₄N₂O₃S — CID 107017767

About 1-[2-(2-hydroxyethoxy)ethyl]-2-oxopyridine-3-carbothioamide

1-[2-(2-hydroxyethoxy)ethyl]-2-oxopyridine-3-carbothioamide (PubChem CID 107017767) has the molecular formula C₁₀H₁₄N₂O₃S and a molecular weight of 242.30 g/mol. Its IUPAC name is 1-[2-(2-hydroxyethoxy)ethyl]-2-oxopyridine-3-carbothioamide.

Molecular Properties

• Compound Name: 1-[2-(2-hydroxyethoxy)ethyl]-2-oxopyridine-3-carbothioamide
• PubChem CID: 107017767
• Molecular Formula: C₁₀H₁₄N₂O₃S
• Molecular Weight: 242.30 g/mol
• Exact Mass: 242.07
• IUPAC Name: 1-[2-(2-hydroxyethoxy)ethyl]-2-oxopyridine-3-carbothioamide
• SMILES: NC(=S)c1cccn(CCOCCO)c1=O
• InChI: InChI=1S/C10H14N2O3S/c11-9(16)8-2-1-3-12(10(8)14)4-6-15-7-5-13/h1-3,13H,4-7H2,(H2,11,16)
• InChIKey: RPYKDVWOHXXCNB-UHFFFAOYSA-N
• XLogP: -0.51
• TPSA: 77.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	242.30
LogP ≤ 5	-0.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxyethoxy)ethyl]-2-oxopyridine-3-carbothioamide?

The IUPAC name of 1-[2-(2-hydroxyethoxy)ethyl]-2-oxopyridine-3-carbothioamide (CID 107017767) is 1-[2-(2-hydroxyethoxy)ethyl]-2-oxopyridine-3-carbothioamide.

What is the SMILES notation for 1-[2-(2-hydroxyethoxy)ethyl]-2-oxopyridine-3-carbothioamide?

The canonical SMILES for 1-[2-(2-hydroxyethoxy)ethyl]-2-oxopyridine-3-carbothioamide is NC(=S)c1cccn(CCOCCO)c1=O.

What is the InChIKey of 1-[2-(2-hydroxyethoxy)ethyl]-2-oxopyridine-3-carbothioamide?

The InChIKey is RPYKDVWOHXXCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c11-9(16)8-2-1-3-12(10(8)14)4-6-15-7-5-13/h1-3,13H,4-7H2,(H2,11,16).

What are the key properties of 1-[2-(2-hydroxyethoxy)ethyl]-2-oxopyridine-3-carbothioamide?

1-[2-(2-hydroxyethoxy)ethyl]-2-oxopyridine-3-carbothioamide has a molecular weight of 242.30 g/mol, XLogP of -0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-hydroxyethoxy)ethyl]-2-oxopyridine-3-carbothioamide is sourced from PubChem (CID 107017767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 107017767 — identifiers, structure, computed properties (public domain)

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