2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

C20H23FIN3O2S — CID 110052703

About 2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110052703) has the molecular formula C20H23FIN3O2S and a molecular weight of 515.39 g/mol. Its IUPAC name is 2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
• PubChem CID: 110052703
• Molecular Formula: C20H23FIN3O2S
• Molecular Weight: 515.39 g/mol
• Exact Mass: 515.05
• IUPAC Name: 2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
• SMILES: COc1cc(F)cc(C/N=C(\NCCc2ccco2)NCc2cccs2)c1.I
• InChI: InChI=1S/C20H22FN3O2S.HI/c1-25-18-11-15(10-16(21)12-18)13-23-20(24-14-19-5-3-9-27-19)22-7-6-17-4-2-8-26-17;/h2-5,8-12H,6-7,13-14H2,1H3,(H2,22,23,24);1H
• InChIKey: WVTBCWLCAZITFZ-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 58.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.39
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 110052703) is 2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is COc1cc(F)cc(C/N=C(\NCCc2ccco2)NCc2cccs2)c1.I.

What is the InChIKey of 2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?

The InChIKey is WVTBCWLCAZITFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2S.HI/c1-25-18-11-15(10-16(21)12-18)13-23-20(24-14-19-5-3-9-27-19)22-7-6-17-4-2-8-26-17;/h2-5,8-12H,6-7,13-14H2,1H3,(H2,22,23,24);1H.

What are the key properties of 2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?

2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 515.39 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110052703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).