1-ethyl-2-[(2-ethylphenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide

C17H25IN4O2S2 — CID 111635517

About 1-ethyl-2-[(2-ethylphenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide

1-ethyl-2-[(2-ethylphenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111635517) has the molecular formula C17H25IN4O2S2 and a molecular weight of 508.45 g/mol. Its IUPAC name is 1-ethyl-2-[(2-ethylphenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(2-ethylphenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111635517
• Molecular Formula: C17H25IN4O2S2
• Molecular Weight: 508.45 g/mol
• Exact Mass: 508.05
• IUPAC Name: 1-ethyl-2-[(2-ethylphenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1CC)NCc1ccc(S(N)(=O)=O)s1.I
• InChI: InChI=1S/C17H24N4O2S2.HI/c1-3-13-7-5-6-8-14(13)11-20-17(19-4-2)21-12-15-9-10-16(24-15)25(18,22)23;/h5-10H,3-4,11-12H2,1-2H3,(H2,18,22,23)(H2,19,20,21);1H
• InChIKey: QJZOUVQTIPKOPZ-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 96.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.45
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-ethylphenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(2-ethylphenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111635517) is 1-ethyl-2-[(2-ethylphenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[(2-ethylphenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[(2-ethylphenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CC)NCc1ccc(S(N)(=O)=O)s1.I.

What is the InChIKey of 1-ethyl-2-[(2-ethylphenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide?

The InChIKey is QJZOUVQTIPKOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S2.HI/c1-3-13-7-5-6-8-14(13)11-20-17(19-4-2)21-12-15-9-10-16(24-15)25(18,22)23;/h5-10H,3-4,11-12H2,1-2H3,(H2,18,22,23)(H2,19,20,21);1H.

What are the key properties of 1-ethyl-2-[(2-ethylphenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide?

1-ethyl-2-[(2-ethylphenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 508.45 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(2-ethylphenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111635517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).