1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide

C19H34IN5O3S2 — CID 111833408

About 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide

1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide (PubChem CID 111833408) has the molecular formula C19H34IN5O3S2 and a molecular weight of 571.55 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
• PubChem CID: 111833408
• Molecular Formula: C19H34IN5O3S2
• Molecular Weight: 571.55 g/mol
• Exact Mass: 571.11
• IUPAC Name: 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
• SMILES: C/N=C(/NCCS(=O)(=O)N1CCSCC1)NCC(c1ccco1)N1CCCCC1.I
• InChI: InChI=1S/C19H33N5O3S2.HI/c1-20-19(21-7-15-29(25,26)24-10-13-28-14-11-24)22-16-17(18-6-5-12-27-18)23-8-3-2-4-9-23;/h5-6,12,17H,2-4,7-11,13-16H2,1H3,(H2,20,21,22);1H
• InChIKey: VPDPFWFSGRNLNR-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 90.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.55
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide (CID 111833408) is 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide is C/N=C(/NCCS(=O)(=O)N1CCSCC1)NCC(c1ccco1)N1CCCCC1.I.

What is the InChIKey of 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide?

The InChIKey is VPDPFWFSGRNLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O3S2.HI/c1-20-19(21-7-15-29(25,26)24-10-13-28-14-11-24)22-16-17(18-6-5-12-27-18)23-8-3-2-4-9-23;/h5-6,12,17H,2-4,7-11,13-16H2,1H3,(H2,20,21,22);1H.

What are the key properties of 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide?

1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide has a molecular weight of 571.55 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111833408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).