1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide

C16H28IN5O4S2 — CID 111626343

About 1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide

1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide (PubChem CID 111626343) has the molecular formula C16H28IN5O4S2 and a molecular weight of 545.47 g/mol. Its IUPAC name is 1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
• PubChem CID: 111626343
• Molecular Formula: C16H28IN5O4S2
• Molecular Weight: 545.47 g/mol
• Exact Mass: 545.06
• IUPAC Name: 1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCCSC)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1.I
• InChI: InChI=1S/C16H27N5O4S2.HI/c1-3-17-16(18-9-4-5-12-26-2)19-10-11-20-27(24,25)15-8-6-7-14(13-15)21(22)23;/h6-8,13,20H,3-5,9-12H2,1-2H3,(H2,17,18,19);1H
• InChIKey: GHTQCRJYFBICIS-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 125.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.47
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide (CID 111626343) is 1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide is CCN/C(=N\CCCCSC)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1.I.

What is the InChIKey of 1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide?

The InChIKey is GHTQCRJYFBICIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O4S2.HI/c1-3-17-16(18-9-4-5-12-26-2)19-10-11-20-27(24,25)15-8-6-7-14(13-15)21(22)23;/h6-8,13,20H,3-5,9-12H2,1-2H3,(H2,17,18,19);1H.

What are the key properties of 1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide?

1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide has a molecular weight of 545.47 g/mol, XLogP of 2.19, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111626343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).