1-ethyl-2-(furan-2-ylmethyl)-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide

C₁₃H₂₄IN₃OS — CID 111611589

About 1-ethyl-2-(furan-2-ylmethyl)-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide

1-ethyl-2-(furan-2-ylmethyl)-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 111611589) has the molecular formula C₁₃H₂₄IN₃OS and a molecular weight of 397.33 g/mol. Its IUPAC name is 1-ethyl-2-(furan-2-ylmethyl)-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-(furan-2-ylmethyl)-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
• PubChem CID: 111611589
• Molecular Formula: C₁₃H₂₄IN₃OS
• Molecular Weight: 397.33 g/mol
• Exact Mass: 397.07
• IUPAC Name: 1-ethyl-2-(furan-2-ylmethyl)-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccco1)NCC(C)(C)SC.I
• InChI: InChI=1S/C13H23N3OS.HI/c1-5-14-12(16-10-13(2,3)18-4)15-9-11-7-6-8-17-11;/h6-8H,5,9-10H2,1-4H3,(H2,14,15,16);1H
• InChIKey: ADJRXSRREHCQFD-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 49.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.33
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-(furan-2-ylmethyl)-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-(furan-2-ylmethyl)-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide (CID 111611589) is 1-ethyl-2-(furan-2-ylmethyl)-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-(furan-2-ylmethyl)-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-(furan-2-ylmethyl)-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccco1)NCC(C)(C)SC.I.

What is the InChIKey of 1-ethyl-2-(furan-2-ylmethyl)-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?

The InChIKey is ADJRXSRREHCQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS.HI/c1-5-14-12(16-10-13(2,3)18-4)15-9-11-7-6-8-17-11;/h6-8H,5,9-10H2,1-4H3,(H2,14,15,16);1H.

What are the key properties of 1-ethyl-2-(furan-2-ylmethyl)-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?

1-ethyl-2-(furan-2-ylmethyl)-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 397.33 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(furan-2-ylmethyl)-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111611589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111611589 — identifiers, structure, computed properties (public domain)

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