2-(3-ethoxypropyl)-1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine

C17H28FN3OS — CID 111223097

IUPAC2-(3-ethoxypropyl)-1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine
SMILESCCN/C(=N\CCCOCC)NCCSCc1ccccc1F
InChIInChI=1S/C17H28FN3OS/c1-3-19-17(20-10-7-12-22-4-2)21-11-13-23-14-15-8-5-6-9-16(15)18/h5-6,8-9H,3-4,7,10-14H2,1-2H3,(H2,19,20,21)
InChIKeyTYQIUEHVXGTFAT-UHFFFAOYSA-N
MW341.50 g/mol
LogP3.04
Rot. Bonds11

About 2-(3-ethoxypropyl)-1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine

2-(3-ethoxypropyl)-1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine (PubChem CID 111223097) has the molecular formula C17H28FN3OS and a molecular weight of 341.50 g/mol. Its IUPAC name is 2-(3-ethoxypropyl)-1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine.

Molecular Properties

Compound Name2-(3-ethoxypropyl)-1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine
PubChem CID111223097
Molecular FormulaC17H28FN3OS
Molecular Weight341.50 g/mol
Exact Mass341.19
IUPAC Name2-(3-ethoxypropyl)-1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine
SMILESCCN/C(=N\CCCOCC)NCCSCc1ccccc1F
InChIInChI=1S/C17H28FN3OS/c1-3-19-17(20-10-7-12-22-4-2)21-11-13-23-14-15-8-5-6-9-16(15)18/h5-6,8-9H,3-4,7,10-14H2,1-2H3,(H2,19,20,21)
InChIKeyTYQIUEHVXGTFAT-UHFFFAOYSA-N
XLogP3.04
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.04
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'}

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Related Compounds

2-(3-ethoxypropyl)-1-ethyl-3-[2-(2-fluorophenyl)sulfanylethyl]guanidine;hydroiodide
CID 111578540
1-(4-ethoxybutyl)-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111264882
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
2-(2-butoxyethyl)-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111362219
1-[2-(2,6-difluorophenyl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111945890
1-(3-ethoxypropyl)-3-ethyl-2-(3-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111223468
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111785942
1-(2-ethoxyethyl)-2-(3-ethoxypropyl)-3-ethylguanidine
CID 111224057
1-(2-ethoxyethyl)-3-ethyl-2-(3-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111288824
2-(4-ethoxybutyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111344091
1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951074

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypropyl)-1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine?
The IUPAC name of 2-(3-ethoxypropyl)-1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine (CID 111223097) is 2-(3-ethoxypropyl)-1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine.
What is the SMILES notation for 2-(3-ethoxypropyl)-1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine?
The canonical SMILES for 2-(3-ethoxypropyl)-1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine is CCN/C(=N\CCCOCC)NCCSCc1ccccc1F.
What is the InChIKey of 2-(3-ethoxypropyl)-1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine?
The InChIKey is TYQIUEHVXGTFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN3OS/c1-3-19-17(20-10-7-12-22-4-2)21-11-13-23-14-15-8-5-6-9-16(15)18/h5-6,8-9H,3-4,7,10-14H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-(3-ethoxypropyl)-1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine?
2-(3-ethoxypropyl)-1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine has a molecular weight of 341.50 g/mol, XLogP of 3.04, 11 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)methylsulfanyl]ethyl]guanidine is sourced from PubChem (CID 111223097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).