Methyl (1E)-N-(2-pyrrolidin-1-ylethoxy)methanimidothioate

C₈H₁₆N₂OS — CID 172981442

About Methyl (1E)-N-(2-pyrrolidin-1-ylethoxy)methanimidothioate

Methyl (1E)-N-(2-pyrrolidin-1-ylethoxy)methanimidothioate (PubChem CID 172981442) has the molecular formula C₈H₁₆N₂OS and a molecular weight of 188.30 g/mol. Its IUPAC name is methyl (1E)-N-(2-pyrrolidin-1-ylethoxy)methanimidothioate.

Molecular Properties

• Compound Name: Methyl (1E)-N-(2-pyrrolidin-1-ylethoxy)methanimidothioate
• PubChem CID: 172981442
• Molecular Formula: C₈H₁₆N₂OS
• Molecular Weight: 188.30 g/mol
• Exact Mass: 188.10
• IUPAC Name: methyl (1E)-N-(2-pyrrolidin-1-ylethoxy)methanimidothioate
• SMILES: CS/C=N/OCCN1CCCC1
• InChI: InChI=1S/C8H16N2OS/c1-12-8-9-11-7-6-10-4-2-3-5-10/h8H,2-7H2,1H3/b9-8+
• InChIKey: HWEOKAGGMFOKAY-CMDGGOBGSA-N
• XLogP: 1.41
• TPSA: 24.83 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	188.30
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl (1E)-N-(2-pyrrolidin-1-ylethoxy)methanimidothioate?

The IUPAC name of Methyl (1E)-N-(2-pyrrolidin-1-ylethoxy)methanimidothioate (CID 172981442) is methyl (1E)-N-(2-pyrrolidin-1-ylethoxy)methanimidothioate.

What is the SMILES notation for Methyl (1E)-N-(2-pyrrolidin-1-ylethoxy)methanimidothioate?

The canonical SMILES for Methyl (1E)-N-(2-pyrrolidin-1-ylethoxy)methanimidothioate is CS/C=N/OCCN1CCCC1.

What is the InChIKey of Methyl (1E)-N-(2-pyrrolidin-1-ylethoxy)methanimidothioate?

The InChIKey is HWEOKAGGMFOKAY-CMDGGOBGSA-N. The full InChI is InChI=1S/C8H16N2OS/c1-12-8-9-11-7-6-10-4-2-3-5-10/h8H,2-7H2,1H3/b9-8+.

What are the key properties of Methyl (1E)-N-(2-pyrrolidin-1-ylethoxy)methanimidothioate?

Methyl (1E)-N-(2-pyrrolidin-1-ylethoxy)methanimidothioate has a molecular weight of 188.30 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (1E)-N-(2-pyrrolidin-1-ylethoxy)methanimidothioate is sourced from PubChem (CID 172981442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172981442 — identifiers, structure, computed properties (public domain)

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