5-(diethylamino)-2-[[1-(sulfanylmethyl)cyclobutyl]methyl]pyridazin-3-one

C₁₄H₂₃N₃OS — CID 114399059

About 5-(diethylamino)-2-[[1-(sulfanylmethyl)cyclobutyl]methyl]pyridazin-3-one

5-(diethylamino)-2-[[1-(sulfanylmethyl)cyclobutyl]methyl]pyridazin-3-one (PubChem CID 114399059) has the molecular formula C₁₄H₂₃N₃OS and a molecular weight of 281.42 g/mol. Its IUPAC name is 5-(diethylamino)-2-[[1-(sulfanylmethyl)cyclobutyl]methyl]pyridazin-3-one.

Molecular Properties

• Compound Name: 5-(diethylamino)-2-[[1-(sulfanylmethyl)cyclobutyl]methyl]pyridazin-3-one
• PubChem CID: 114399059
• Molecular Formula: C₁₄H₂₃N₃OS
• Molecular Weight: 281.42 g/mol
• Exact Mass: 281.16
• IUPAC Name: 5-(diethylamino)-2-[[1-(sulfanylmethyl)cyclobutyl]methyl]pyridazin-3-one
• SMILES: CCN(CC)c1cnn(CC2(CS)CCC2)c(=O)c1
• InChI: InChI=1S/C14H23N3OS/c1-3-16(4-2)12-8-13(18)17(15-9-12)10-14(11-19)6-5-7-14/h8-9,19H,3-7,10-11H2,1-2H3
• InChIKey: WCSGVBHSDJVMIO-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 38.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	281.42
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(diethylamino)-2-[[1-(sulfanylmethyl)cyclobutyl]methyl]pyridazin-3-one?

The IUPAC name of 5-(diethylamino)-2-[[1-(sulfanylmethyl)cyclobutyl]methyl]pyridazin-3-one (CID 114399059) is 5-(diethylamino)-2-[[1-(sulfanylmethyl)cyclobutyl]methyl]pyridazin-3-one.

What is the SMILES notation for 5-(diethylamino)-2-[[1-(sulfanylmethyl)cyclobutyl]methyl]pyridazin-3-one?

The canonical SMILES for 5-(diethylamino)-2-[[1-(sulfanylmethyl)cyclobutyl]methyl]pyridazin-3-one is CCN(CC)c1cnn(CC2(CS)CCC2)c(=O)c1.

What is the InChIKey of 5-(diethylamino)-2-[[1-(sulfanylmethyl)cyclobutyl]methyl]pyridazin-3-one?

The InChIKey is WCSGVBHSDJVMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-3-16(4-2)12-8-13(18)17(15-9-12)10-14(11-19)6-5-7-14/h8-9,19H,3-7,10-11H2,1-2H3.

What are the key properties of 5-(diethylamino)-2-[[1-(sulfanylmethyl)cyclobutyl]methyl]pyridazin-3-one?

5-(diethylamino)-2-[[1-(sulfanylmethyl)cyclobutyl]methyl]pyridazin-3-one has a molecular weight of 281.42 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(diethylamino)-2-[[1-(sulfanylmethyl)cyclobutyl]methyl]pyridazin-3-one is sourced from PubChem (CID 114399059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 114399059 — identifiers, structure, computed properties (public domain)

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