Methyl N-[3-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate

C₁₁H₂₂N₄O₃S — CID 139702738

About Methyl N-[3-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate

Methyl N-[3-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate (PubChem CID 139702738) has the molecular formula C₁₁H₂₂N₄O₃S and a molecular weight of 290.39 g/mol. Its IUPAC name is methyl N-[3-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate.

Molecular Properties

• Compound Name: Methyl N-[3-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate
• PubChem CID: 139702738
• Molecular Formula: C₁₁H₂₂N₄O₃S
• Molecular Weight: 290.39 g/mol
• Exact Mass: 290.14
• IUPAC Name: methyl N-[3-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate
• SMILES: CSC(=N[N+](=O)[O-])NCCCN(C)CC1CCOC1
• InChI: InChI=1S/C11H22N4O3S/c1-14(8-10-4-7-18-9-10)6-3-5-12-11(19-2)13-15(16)17/h10H,3-9H2,1-2H3,(H,12,13)
• InChIKey: APMZIUITXQLYGT-UHFFFAOYSA-N
• XLogP: 0.85
• TPSA: 80.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	290.39
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl N-[3-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate?

The IUPAC name of Methyl N-[3-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate (CID 139702738) is methyl N-[3-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate.

What is the SMILES notation for Methyl N-[3-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate?

The canonical SMILES for Methyl N-[3-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate is CSC(=N[N+](=O)[O-])NCCCN(C)CC1CCOC1.

What is the InChIKey of Methyl N-[3-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate?

The InChIKey is APMZIUITXQLYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O3S/c1-14(8-10-4-7-18-9-10)6-3-5-12-11(19-2)13-15(16)17/h10H,3-9H2,1-2H3,(H,12,13).

What are the key properties of Methyl N-[3-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate?

Methyl N-[3-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate has a molecular weight of 290.39 g/mol, XLogP of 0.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl N-[3-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate is sourced from PubChem (CID 139702738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139702738 — identifiers, structure, computed properties (public domain)

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