1-[2-(furan-2-yl)ethyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

C19H24IN3O3S — CID 111516762

About 1-[2-(furan-2-yl)ethyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111516762) has the molecular formula C19H24IN3O3S and a molecular weight of 501.39 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111516762
• Molecular Formula: C19H24IN3O3S
• Molecular Weight: 501.39 g/mol
• Exact Mass: 501.06
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
• SMILES: CC(O)(CN/C(=N/Cc1cccs1)NCCc1ccco1)c1ccco1.I
• InChI: InChI=1S/C19H23N3O3S.HI/c1-19(23,17-7-3-11-25-17)14-22-18(21-13-16-6-4-12-26-16)20-9-8-15-5-2-10-24-15;/h2-7,10-12,23H,8-9,13-14H2,1H3,(H2,20,21,22);1H
• InChIKey: KLRGHKGZRNMYFA-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 82.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.39
LogP ≤ 5	3.74
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-[2-(furan-2-yl)ethyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111516762) is 1-[2-(furan-2-yl)ethyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is CC(O)(CN/C(=N/Cc1cccs1)NCCc1ccco1)c1ccco1.I.

What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?

The InChIKey is KLRGHKGZRNMYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S.HI/c1-19(23,17-7-3-11-25-17)14-22-18(21-13-16-6-4-12-26-16)20-9-8-15-5-2-10-24-15;/h2-7,10-12,23H,8-9,13-14H2,1H3,(H2,20,21,22);1H.

What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?

1-[2-(furan-2-yl)ethyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 501.39 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)ethyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111516762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).