1-ethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C17H31IN4O3S2 — CID 111830987

About 1-ethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

1-ethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111830987) has the molecular formula C17H31IN4O3S2 and a molecular weight of 530.50 g/mol. Its IUPAC name is 1-ethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111830987
• Molecular Formula: C17H31IN4O3S2
• Molecular Weight: 530.50 g/mol
• Exact Mass: 530.09
• IUPAC Name: 1-ethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CCS(=O)(=O)NCC1CCCCO1)NCCc1cccs1.I
• InChI: InChI=1S/C17H30N4O3S2.HI/c1-2-18-17(19-9-8-16-7-5-12-25-16)20-10-13-26(22,23)21-14-15-6-3-4-11-24-15;/h5,7,12,15,21H,2-4,6,8-11,13-14H2,1H3,(H2,18,19,20);1H
• InChIKey: QREPNIHPGFBWSA-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 91.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.50
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-ethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111830987) is 1-ethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CCS(=O)(=O)NCC1CCCCO1)NCCc1cccs1.I.

What is the InChIKey of 1-ethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?

The InChIKey is QREPNIHPGFBWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O3S2.HI/c1-2-18-17(19-9-8-16-7-5-12-25-16)20-10-13-26(22,23)21-14-15-6-3-4-11-24-15;/h5,7,12,15,21H,2-4,6,8-11,13-14H2,1H3,(H2,18,19,20);1H.

What are the key properties of 1-ethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?

1-ethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 530.50 g/mol, XLogP of 1.95, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111830987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).