1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

C17H26IN5O2S2 — CID 111523374

About 1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111523374) has the molecular formula C17H26IN5O2S2 and a molecular weight of 523.47 g/mol. Its IUPAC name is 1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111523374
• Molecular Formula: C17H26IN5O2S2
• Molecular Weight: 523.47 g/mol
• Exact Mass: 523.06
• IUPAC Name: 1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ncc(C)s1)NCCNS(=O)(=O)c1ccc(C)cc1.I
• InChI: InChI=1S/C17H25N5O2S2.HI/c1-4-18-17(21-12-16-20-11-14(3)25-16)19-9-10-22-26(23,24)15-7-5-13(2)6-8-15;/h5-8,11,22H,4,9-10,12H2,1-3H3,(H2,18,19,21);1H
• InChIKey: JEEYGZZFMNONQC-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 95.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.47
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111523374) is 1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncc(C)s1)NCCNS(=O)(=O)c1ccc(C)cc1.I.

What is the InChIKey of 1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

The InChIKey is JEEYGZZFMNONQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2S2.HI/c1-4-18-17(21-12-16-20-11-14(3)25-16)19-9-10-22-26(23,24)15-7-5-13(2)6-8-15;/h5-8,11,22H,4,9-10,12H2,1-3H3,(H2,18,19,21);1H.

What are the key properties of 1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 523.47 g/mol, XLogP of 2.41, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111523374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).