1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide

C₁₉H₃₂IN₃O₂S₂ — CID 109440042

About 1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide

1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide (PubChem CID 109440042) has the molecular formula C₁₉H₃₂IN₃O₂S₂ and a molecular weight of 525.52 g/mol. Its IUPAC name is 1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
• PubChem CID: 109440042
• Molecular Formula: C₁₉H₃₂IN₃O₂S₂
• Molecular Weight: 525.52 g/mol
• Exact Mass: 525.10
• IUPAC Name: 1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
• SMILES: CCS(=O)C1CCCC(N/C(=N/C)NCCS(=O)Cc2ccccc2)C1.I
• InChI: InChI=1S/C19H31N3O2S2.HI/c1-3-26(24)18-11-7-10-17(14-18)22-19(20-2)21-12-13-25(23)15-16-8-5-4-6-9-16;/h4-6,8-9,17-18H,3,7,10-15H2,1-2H3,(H2,20,21,22);1H
• InChIKey: IPHYAEZLMRBMPV-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 70.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.52
LogP ≤ 5	2.80
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-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?

The IUPAC name of 1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide (CID 109440042) is 1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide is CCS(=O)C1CCCC(N/C(=N/C)NCCS(=O)Cc2ccccc2)C1.I.

What is the InChIKey of 1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?

The InChIKey is IPHYAEZLMRBMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2S2.HI/c1-3-26(24)18-11-7-10-17(14-18)22-19(20-2)21-12-13-25(23)15-16-8-5-4-6-9-16;/h4-6,8-9,17-18H,3,7,10-15H2,1-2H3,(H2,20,21,22);1H.

What are the key properties of 1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?

1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide has a molecular weight of 525.52 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109440042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 109440042 — identifiers, structure, computed properties (public domain)

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