1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide

C16H29F3IN5OS — CID 111986920

About 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide

1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide (PubChem CID 111986920) has the molecular formula C16H29F3IN5OS and a molecular weight of 523.41 g/mol. Its IUPAC name is 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
• PubChem CID: 111986920
• Molecular Formula: C16H29F3IN5OS
• Molecular Weight: 523.41 g/mol
• Exact Mass: 523.11
• IUPAC Name: 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(C)SC)NCCC(O)(c1nccn1C)C(F)(F)F.I
• InChI: InChI=1S/C16H28F3N5OS.HI/c1-6-20-13(23-11-14(2,3)26-5)22-8-7-15(25,16(17,18)19)12-21-9-10-24(12)4;/h9-10,25H,6-8,11H2,1-5H3,(H2,20,22,23);1H
• InChIKey: DTABLHPBKFJQKX-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 74.47 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	523.41
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-methyl-2-methylsulfanylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide (CID 111986920) is 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(C)SC)NCCC(O)(c1nccn1C)C(F)(F)F.I.

What is the InChIKey of 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?

The InChIKey is DTABLHPBKFJQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F3N5OS.HI/c1-6-20-13(23-11-14(2,3)26-5)22-8-7-15(25,16(17,18)19)12-21-9-10-24(12)4;/h9-10,25H,6-8,11H2,1-5H3,(H2,20,22,23);1H.

What are the key properties of 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?

1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide has a molecular weight of 523.41 g/mol, XLogP of 2.87, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111986920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).