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

C17H26IN5O2S2 — CID 111534012

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

1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide (PubChem CID 111534012) has the molecular formula C17H26IN5O2S2 and a molecular weight of 523.47 g/mol. Its IUPAC name is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
• PubChem CID: 111534012
• Molecular Formula: C17H26IN5O2S2
• Molecular Weight: 523.47 g/mol
• Exact Mass: 523.06
• IUPAC Name: 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
• SMILES: CCc1cnc(CN/C(=N\C)NCCNS(=O)(=O)c2ccc(C)cc2)s1.I
• InChI: InChI=1S/C17H25N5O2S2.HI/c1-4-14-11-20-16(25-14)12-21-17(18-3)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: SYWCLZUWUQBTJE-UHFFFAOYSA-N
• XLogP: 2.28
• 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	2.28
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-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide (CID 111534012) is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide is CCc1cnc(CN/C(=N\C)NCCNS(=O)(=O)c2ccc(C)cc2)s1.I.

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

The InChIKey is SYWCLZUWUQBTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2S2.HI/c1-4-14-11-20-16(25-14)12-21-17(18-3)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-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide?

1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide has a molecular weight of 523.47 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111534012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).