1-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)-3-(thian-3-yl)guanidine;hydroiodide

C19H33IN4O2S — CID 110056775

About 1-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)-3-(thian-3-yl)guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)-3-(thian-3-yl)guanidine;hydroiodide (PubChem CID 110056775) has the molecular formula C19H33IN4O2S and a molecular weight of 508.47 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)-3-(thian-3-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)-3-(thian-3-yl)guanidine;hydroiodide
• PubChem CID: 110056775
• Molecular Formula: C19H33IN4O2S
• Molecular Weight: 508.47 g/mol
• Exact Mass: 508.14
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)-3-(thian-3-yl)guanidine;hydroiodide
• SMILES: I.c1coc(CCN/C(=N\CCCN2CCOCC2)NC2CCCSC2)c1
• InChI: InChI=1S/C19H32N4O2S.HI/c1-5-18(25-12-1)6-8-21-19(22-17-4-2-15-26-16-17)20-7-3-9-23-10-13-24-14-11-23;/h1,5,12,17H,2-4,6-11,13-16H2,(H2,20,21,22);1H
• InChIKey: PEYXBGYAABNXRT-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 62.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.47
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)-3-(thian-3-yl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)-3-(thian-3-yl)guanidine;hydroiodide (CID 110056775) is 1-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)-3-(thian-3-yl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)-3-(thian-3-yl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)-3-(thian-3-yl)guanidine;hydroiodide is I.c1coc(CCN/C(=N\CCCN2CCOCC2)NC2CCCSC2)c1.

What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)-3-(thian-3-yl)guanidine;hydroiodide?

The InChIKey is PEYXBGYAABNXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2S.HI/c1-5-18(25-12-1)6-8-21-19(22-17-4-2-15-26-16-17)20-7-3-9-23-10-13-24-14-11-23;/h1,5,12,17H,2-4,6-11,13-16H2,(H2,20,21,22);1H.

What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)-3-(thian-3-yl)guanidine;hydroiodide?

1-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)-3-(thian-3-yl)guanidine;hydroiodide has a molecular weight of 508.47 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)-3-(thian-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 110056775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).