1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine

C17H28N4O3S — CID 111141085

About 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine

1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine (PubChem CID 111141085) has the molecular formula C17H28N4O3S and a molecular weight of 368.50 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine.

Molecular Properties

• Compound Name: 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
• PubChem CID: 111141085
• Molecular Formula: C17H28N4O3S
• Molecular Weight: 368.50 g/mol
• Exact Mass: 368.19
• IUPAC Name: 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
• SMILES: C/N=C(\NCC(c1ccc(C)o1)N1CCCC1)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H28N4O3S/c1-13-5-6-16(24-13)15(21-8-3-4-9-21)11-19-17(18-2)20-14-7-10-25(22,23)12-14/h5-6,14-15H,3-4,7-12H2,1-2H3,(H2,18,19,20)
• InChIKey: OLCOFONGHNHVMZ-UHFFFAOYSA-N
• XLogP: 1.08
• TPSA: 86.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.50
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine?

The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine (CID 111141085) is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine.

What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine?

The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine is C/N=C(\NCC(c1ccc(C)o1)N1CCCC1)NC1CCS(=O)(=O)C1.

What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine?

The InChIKey is OLCOFONGHNHVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3S/c1-13-5-6-16(24-13)15(21-8-3-4-9-21)11-19-17(18-2)20-14-7-10-25(22,23)12-14/h5-6,14-15H,3-4,7-12H2,1-2H3,(H2,18,19,20).

What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine?

1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine has a molecular weight of 368.50 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine is sourced from PubChem (CID 111141085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).