1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide

C18H25IN4O5S2 — CID 111141706

About 1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide

1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111141706) has the molecular formula C18H25IN4O5S2 and a molecular weight of 568.46 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111141706
• Molecular Formula: C18H25IN4O5S2
• Molecular Weight: 568.46 g/mol
• Exact Mass: 568.03
• IUPAC Name: 1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
• SMILES: I.NS(=O)(=O)c1ccc(C/N=C(\NCCc2ccco2)NC2CCS(=O)(=O)C2)cc1
• InChI: InChI=1S/C18H24N4O5S2.HI/c19-29(25,26)17-5-3-14(4-6-17)12-21-18(20-9-7-16-2-1-10-27-16)22-15-8-11-28(23,24)13-15;/h1-6,10,15H,7-9,11-13H2,(H2,19,25,26)(H2,20,21,22);1H
• InChIKey: OSCNGEHPDDURJZ-UHFFFAOYSA-N
• XLogP: 1.01
• TPSA: 143.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.46
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	3
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-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide (CID 111141706) is 1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide is I.NS(=O)(=O)c1ccc(C/N=C(\NCCc2ccco2)NC2CCS(=O)(=O)C2)cc1.

What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?

The InChIKey is OSCNGEHPDDURJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O5S2.HI/c19-29(25,26)17-5-3-14(4-6-17)12-21-18(20-9-7-16-2-1-10-27-16)22-15-8-11-28(23,24)13-15;/h1-6,10,15H,7-9,11-13H2,(H2,19,25,26)(H2,20,21,22);1H.

What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?

1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 568.46 g/mol, XLogP of 1.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111141706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).