1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide

C22H33IN4O2S — CID 111399102

About 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111399102) has the molecular formula C22H33IN4O2S and a molecular weight of 544.50 g/mol. Its IUPAC name is 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111399102
• Molecular Formula: C22H33IN4O2S
• Molecular Weight: 544.50 g/mol
• Exact Mass: 544.14
• IUPAC Name: 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCSCC2)cc1)NCCCOCc1ccco1.I
• InChI: InChI=1S/C22H32N4O2S.HI/c1-2-23-22(24-10-4-13-27-18-21-5-3-14-28-21)25-17-19-6-8-20(9-7-19)26-11-15-29-16-12-26;/h3,5-9,14H,2,4,10-13,15-18H2,1H3,(H2,23,24,25);1H
• InChIKey: SPNZHZMDQGLSIY-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 62.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.50
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide (CID 111399102) is 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCSCC2)cc1)NCCCOCc1ccco1.I.

What is the InChIKey of 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide?

The InChIKey is SPNZHZMDQGLSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S.HI/c1-2-23-22(24-10-4-13-27-18-21-5-3-14-28-21)25-17-19-6-8-20(9-7-19)26-11-15-29-16-12-26;/h3,5-9,14H,2,4,10-13,15-18H2,1H3,(H2,23,24,25);1H.

What are the key properties of 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide?

1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 544.50 g/mol, XLogP of 4.11, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111399102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).