1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine

C₁₇H₂₉N₃OS₂ — CID 109438585

About 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine (PubChem CID 109438585) has the molecular formula C₁₇H₂₉N₃OS₂ and a molecular weight of 355.57 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine
• PubChem CID: 109438585
• Molecular Formula: C₁₇H₂₉N₃OS₂
• Molecular Weight: 355.57 g/mol
• Exact Mass: 355.18
• IUPAC Name: 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine
• SMILES: CCN/C(=N\Cc1sccc1C)NC1CCCC(S(=O)CC)C1
• InChI: InChI=1S/C17H29N3OS2/c1-4-18-17(19-12-16-13(3)9-10-22-16)20-14-7-6-8-15(11-14)23(21)5-2/h9-10,14-15H,4-8,11-12H2,1-3H3,(H2,18,19,20)
• InChIKey: VYPACANFBGWQQJ-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 53.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.57
LogP ≤ 5	3.19
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'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine?

The IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine (CID 109438585) is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine.

What is the SMILES notation for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine?

The canonical SMILES for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine is CCN/C(=N\Cc1sccc1C)NC1CCCC(S(=O)CC)C1.

What is the InChIKey of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine?

The InChIKey is VYPACANFBGWQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3OS2/c1-4-18-17(19-12-16-13(3)9-10-22-16)20-14-7-6-8-15(11-14)23(21)5-2/h9-10,14-15H,4-8,11-12H2,1-3H3,(H2,18,19,20).

What are the key properties of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine?

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 355.57 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 109438585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 109438585 — identifiers, structure, computed properties (public domain)

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