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

C18H28IN5O2S2 — CID 111932497

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

1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111932497) has the molecular formula C18H28IN5O2S2 and a molecular weight of 537.49 g/mol. Its IUPAC name is 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111932497
• Molecular Formula: C18H28IN5O2S2
• Molecular Weight: 537.49 g/mol
• Exact Mass: 537.07
• IUPAC Name: 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCNS(=O)(=O)c1cc(C)ccc1C)NCCc1csc(C)n1.I
• InChI: InChI=1S/C18H27N5O2S2.HI/c1-13-5-6-14(2)17(11-13)27(24,25)22-10-9-21-18(19-4)20-8-7-16-12-26-15(3)23-16;/h5-6,11-12,22H,7-10H2,1-4H3,(H2,19,20,21);1H
• InChIKey: AJEUILAUGZSWIP-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 95.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.49
LogP ≤ 5	2.37
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-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (CID 111932497) is 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is C/N=C(/NCCNS(=O)(=O)c1cc(C)ccc1C)NCCc1csc(C)n1.I.

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

The InChIKey is AJEUILAUGZSWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2S2.HI/c1-13-5-6-14(2)17(11-13)27(24,25)22-10-9-21-18(19-4)20-8-7-16-12-26-15(3)23-16;/h5-6,11-12,22H,7-10H2,1-4H3,(H2,19,20,21);1H.

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

1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 537.49 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111932497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).