1-(2-benzylsulfinylethyl)-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

C22H33IN4O2S2 — CID 111765032

About 1-(2-benzylsulfinylethyl)-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

1-(2-benzylsulfinylethyl)-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111765032) has the molecular formula C22H33IN4O2S2 and a molecular weight of 576.57 g/mol. Its IUPAC name is 1-(2-benzylsulfinylethyl)-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2-benzylsulfinylethyl)-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111765032
• Molecular Formula: C22H33IN4O2S2
• Molecular Weight: 576.57 g/mol
• Exact Mass: 576.11
• IUPAC Name: 1-(2-benzylsulfinylethyl)-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1cccs1)N1CCOCC1)NCCS(=O)Cc1ccccc1.I
• InChI: InChI=1S/C22H32N4O2S2.HI/c1-2-23-22(24-10-16-30(27)18-19-7-4-3-5-8-19)25-17-20(21-9-6-15-29-21)26-11-13-28-14-12-26;/h3-9,15,20H,2,10-14,16-18H2,1H3,(H2,23,24,25);1H
• InChIKey: AQSZUQBEKKVQJG-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.57
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
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-(2-benzylsulfinylethyl)-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-(2-benzylsulfinylethyl)-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111765032) is 1-(2-benzylsulfinylethyl)-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-(2-benzylsulfinylethyl)-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 1-(2-benzylsulfinylethyl)-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(c1cccs1)N1CCOCC1)NCCS(=O)Cc1ccccc1.I.

What is the InChIKey of 1-(2-benzylsulfinylethyl)-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The InChIKey is AQSZUQBEKKVQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S2.HI/c1-2-23-22(24-10-16-30(27)18-19-7-4-3-5-8-19)25-17-20(21-9-6-15-29-21)26-11-13-28-14-12-26;/h3-9,15,20H,2,10-14,16-18H2,1H3,(H2,23,24,25);1H.

What are the key properties of 1-(2-benzylsulfinylethyl)-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

1-(2-benzylsulfinylethyl)-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 576.57 g/mol, XLogP of 3.24, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-benzylsulfinylethyl)-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111765032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).