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

C16H23BrIN3O2S — CID 111399360

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

2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111399360) has the molecular formula C16H23BrIN3O2S and a molecular weight of 528.25 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111399360
• Molecular Formula: C16H23BrIN3O2S
• Molecular Weight: 528.25 g/mol
• Exact Mass: 526.97
• IUPAC Name: 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(Br)cs1)NCCCOCc1ccco1.I
• InChI: InChI=1S/C16H22BrN3O2S.HI/c1-2-18-16(20-10-15-9-13(17)12-23-15)19-6-4-7-21-11-14-5-3-8-22-14;/h3,5,8-9,12H,2,4,6-7,10-11H2,1H3,(H2,18,19,20);1H
• InChIKey: SENFOYUVQVSGSV-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 58.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.25
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111399360) is 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(Br)cs1)NCCCOCc1ccco1.I.

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

The InChIKey is SENFOYUVQVSGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O2S.HI/c1-2-18-16(20-10-15-9-13(17)12-23-15)19-6-4-7-21-11-14-5-3-8-22-14;/h3,5,8-9,12H,2,4,6-7,10-11H2,1H3,(H2,18,19,20);1H.

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

2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 528.25 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111399360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).