1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide

C19H33IN4O2S — CID 111908432

About 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111908432) has the molecular formula C19H33IN4O2S and a molecular weight of 508.47 g/mol. Its IUPAC name is 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111908432
• Molecular Formula: C19H33IN4O2S
• Molecular Weight: 508.47 g/mol
• Exact Mass: 508.14
• IUPAC Name: 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1(O)CCSC1)NCC(c1ccco1)N1CCCCC1.I
• InChI: InChI=1S/C19H32N4O2S.HI/c1-2-20-18(22-14-19(24)8-12-26-15-19)21-13-16(17-7-6-11-25-17)23-9-4-3-5-10-23;/h6-7,11,16,24H,2-5,8-10,12-15H2,1H3,(H2,20,21,22);1H
• InChIKey: XYFJALMIYFIUAB-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 73.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.47
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
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-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide (CID 111908432) is 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(O)CCSC1)NCC(c1ccco1)N1CCCCC1.I.

What is the InChIKey of 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide?

The InChIKey is XYFJALMIYFIUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2S.HI/c1-2-20-18(22-14-19(24)8-12-26-15-19)21-13-16(17-7-6-11-25-17)23-9-4-3-5-10-23;/h6-7,11,16,24H,2-5,8-10,12-15H2,1H3,(H2,20,21,22);1H.

What are the key properties of 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide?

1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 508.47 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111908432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).