2-(3-ethoxypropyl)-1-ethyl-3-[2-(2-fluorophenyl)sulfanylethyl]guanidine;hydroiodide

C16H27FIN3OS — CID 111578540

IUPAC2-(3-ethoxypropyl)-1-ethyl-3-[2-(2-fluorophenyl)sulfanylethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC)NCCSc1ccccc1F.I
InChIInChI=1S/C16H26FN3OS.HI/c1-3-18-16(19-10-7-12-21-4-2)20-11-13-22-15-9-6-5-8-14(15)17;/h5-6,8-9H,3-4,7,10-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyCFTWOQPWUGUIOX-UHFFFAOYSA-N
MW455.38 g/mol
LogP3.52
Rot. Bonds10

About 2-(3-ethoxypropyl)-1-ethyl-3-[2-(2-fluorophenyl)sulfanylethyl]guanidine;hydroiodide

2-(3-ethoxypropyl)-1-ethyl-3-[2-(2-fluorophenyl)sulfanylethyl]guanidine;hydroiodide (PubChem CID 111578540) has the molecular formula C16H27FIN3OS and a molecular weight of 455.38 g/mol. Its IUPAC name is 2-(3-ethoxypropyl)-1-ethyl-3-[2-(2-fluorophenyl)sulfanylethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-ethoxypropyl)-1-ethyl-3-[2-(2-fluorophenyl)sulfanylethyl]guanidine;hydroiodide
PubChem CID111578540
Molecular FormulaC16H27FIN3OS
Molecular Weight455.38 g/mol
Exact Mass455.09
IUPAC Name2-(3-ethoxypropyl)-1-ethyl-3-[2-(2-fluorophenyl)sulfanylethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC)NCCSc1ccccc1F.I
InChIInChI=1S/C16H26FN3OS.HI/c1-3-18-16(19-10-7-12-21-4-2)20-11-13-22-15-9-6-5-8-14(15)17;/h5-6,8-9H,3-4,7,10-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyCFTWOQPWUGUIOX-UHFFFAOYSA-N
XLogP3.52
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2-(3-ethoxypropyl)-1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine
CID 111223097
1-(3-ethoxypropyl)-3-ethyl-2-(3-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111223468
N-[2-[[ethylamino-[2-(2-fluorophenyl)sulfanylethylamino]methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111578568
1-[2-(2,6-difluorophenyl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111945890
1-(2-ethoxyethyl)-3-ethyl-2-(3-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111288824
1-(4-ethoxybutyl)-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111264882
1-(2-ethoxyethyl)-2-(3-ethoxypropyl)-3-ethylguanidine
CID 111224057
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111362727
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111361692
1-ethyl-3-(2-methylsulfanylethyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111345758
2-(4-ethoxybutyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111344091
2-(3-ethoxypropyl)-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110940605

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypropyl)-1-ethyl-3-[2-(2-fluorophenyl)sulfanylethyl]guanidine;hydroiodide?
The IUPAC name of 2-(3-ethoxypropyl)-1-ethyl-3-[2-(2-fluorophenyl)sulfanylethyl]guanidine;hydroiodide (CID 111578540) is 2-(3-ethoxypropyl)-1-ethyl-3-[2-(2-fluorophenyl)sulfanylethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(3-ethoxypropyl)-1-ethyl-3-[2-(2-fluorophenyl)sulfanylethyl]guanidine;hydroiodide?
The canonical SMILES for 2-(3-ethoxypropyl)-1-ethyl-3-[2-(2-fluorophenyl)sulfanylethyl]guanidine;hydroiodide is CCN/C(=N\CCCOCC)NCCSc1ccccc1F.I.
What is the InChIKey of 2-(3-ethoxypropyl)-1-ethyl-3-[2-(2-fluorophenyl)sulfanylethyl]guanidine;hydroiodide?
The InChIKey is CFTWOQPWUGUIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3OS.HI/c1-3-18-16(19-10-7-12-21-4-2)20-11-13-22-15-9-6-5-8-14(15)17;/h5-6,8-9H,3-4,7,10-13H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 2-(3-ethoxypropyl)-1-ethyl-3-[2-(2-fluorophenyl)sulfanylethyl]guanidine;hydroiodide?
2-(3-ethoxypropyl)-1-ethyl-3-[2-(2-fluorophenyl)sulfanylethyl]guanidine;hydroiodide has a molecular weight of 455.38 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropyl)-1-ethyl-3-[2-(2-fluorophenyl)sulfanylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111578540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).