1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine

C₁₆H₃₂N₄O₂S — CID 111321360

About 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine

1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine (PubChem CID 111321360) has the molecular formula C₁₆H₃₂N₄O₂S and a molecular weight of 344.53 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine.

Molecular Properties

• Compound Name: 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
• PubChem CID: 111321360
• Molecular Formula: C₁₆H₃₂N₄O₂S
• Molecular Weight: 344.53 g/mol
• Exact Mass: 344.22
• IUPAC Name: 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
• SMILES: C/N=C(\NCC1CCS(=O)(=O)C1)NCC(C)(C)N1CCCCC1
• InChI: InChI=1S/C16H32N4O2S/c1-16(2,20-8-5-4-6-9-20)13-19-15(17-3)18-11-14-7-10-23(21,22)12-14/h14H,4-13H2,1-3H3,(H2,17,18,19)
• InChIKey: HBUSFKYZWYGSGX-UHFFFAOYSA-N
• XLogP: 0.85
• TPSA: 73.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	344.53
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine?

The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine (CID 111321360) is 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine.

What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine?

The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine is C/N=C(\NCC1CCS(=O)(=O)C1)NCC(C)(C)N1CCCCC1.

What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine?

The InChIKey is HBUSFKYZWYGSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O2S/c1-16(2,20-8-5-4-6-9-20)13-19-15(17-3)18-11-14-7-10-23(21,22)12-14/h14H,4-13H2,1-3H3,(H2,17,18,19).

What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine?

1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine has a molecular weight of 344.53 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine is sourced from PubChem (CID 111321360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111321360 — identifiers, structure, computed properties (public domain)

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