2-(3-ethoxypropyl)-1-[2-(4-fluorophenyl)sulfanylethyl]guanidine

C14H22FN3OS — CID 111567497

IUPAC2-(3-ethoxypropyl)-1-[2-(4-fluorophenyl)sulfanylethyl]guanidine
SMILESCCOCCC/N=C(\N)NCCSc1ccc(F)cc1
InChIInChI=1S/C14H22FN3OS/c1-2-19-10-3-8-17-14(16)18-9-11-20-13-6-4-12(15)5-7-13/h4-7H,2-3,8-11H2,1H3,(H3,16,17,18)
InChIKeyVERNYLIGLWYNOS-UHFFFAOYSA-N
MW299.41 g/mol
LogP2.25
Rot. Bonds9

About 2-(3-ethoxypropyl)-1-[2-(4-fluorophenyl)sulfanylethyl]guanidine

2-(3-ethoxypropyl)-1-[2-(4-fluorophenyl)sulfanylethyl]guanidine (PubChem CID 111567497) has the molecular formula C14H22FN3OS and a molecular weight of 299.41 g/mol. Its IUPAC name is 2-(3-ethoxypropyl)-1-[2-(4-fluorophenyl)sulfanylethyl]guanidine.

Molecular Properties

Compound Name2-(3-ethoxypropyl)-1-[2-(4-fluorophenyl)sulfanylethyl]guanidine
PubChem CID111567497
Molecular FormulaC14H22FN3OS
Molecular Weight299.41 g/mol
Exact Mass299.15
IUPAC Name2-(3-ethoxypropyl)-1-[2-(4-fluorophenyl)sulfanylethyl]guanidine
SMILESCCOCCC/N=C(\N)NCCSc1ccc(F)cc1
InChIInChI=1S/C14H22FN3OS/c1-2-19-10-3-8-17-14(16)18-9-11-20-13-6-4-12(15)5-7-13/h4-7H,2-3,8-11H2,1H3,(H3,16,17,18)
InChIKeyVERNYLIGLWYNOS-UHFFFAOYSA-N
XLogP2.25
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.25
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

1-[2-(4-fluorophenyl)sulfanylethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 111811893
1-[2-(2,4-difluorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine
CID 111752215
1-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine
CID 111025701
2-(3-ethoxypropyl)-1-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111035389
1-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111025700
2-(3-ethoxypropyl)-1-(2-phenylethyl)guanidine
CID 111022885
1-[4-(2-bromophenyl)sulfanylbutyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 111612881
2-(3-ethoxypropyl)-1-[2-(4-methylphenoxy)ethyl]guanidine
CID 111026847
1-[2-(2-tert-butylphenoxy)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 111807659
1-(2-phenylsulfanylethyl)-2-propylguanidine;hydroiodide
CID 110911978
2-[3-(4-fluorophenyl)sulfanylpropyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111027900
2-(3-ethoxypropyl)-1-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111036221

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypropyl)-1-[2-(4-fluorophenyl)sulfanylethyl]guanidine?
The IUPAC name of 2-(3-ethoxypropyl)-1-[2-(4-fluorophenyl)sulfanylethyl]guanidine (CID 111567497) is 2-(3-ethoxypropyl)-1-[2-(4-fluorophenyl)sulfanylethyl]guanidine.
What is the SMILES notation for 2-(3-ethoxypropyl)-1-[2-(4-fluorophenyl)sulfanylethyl]guanidine?
The canonical SMILES for 2-(3-ethoxypropyl)-1-[2-(4-fluorophenyl)sulfanylethyl]guanidine is CCOCCC/N=C(\N)NCCSc1ccc(F)cc1.
What is the InChIKey of 2-(3-ethoxypropyl)-1-[2-(4-fluorophenyl)sulfanylethyl]guanidine?
The InChIKey is VERNYLIGLWYNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3OS/c1-2-19-10-3-8-17-14(16)18-9-11-20-13-6-4-12(15)5-7-13/h4-7H,2-3,8-11H2,1H3,(H3,16,17,18).
What are the key properties of 2-(3-ethoxypropyl)-1-[2-(4-fluorophenyl)sulfanylethyl]guanidine?
2-(3-ethoxypropyl)-1-[2-(4-fluorophenyl)sulfanylethyl]guanidine has a molecular weight of 299.41 g/mol, XLogP of 2.25, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropyl)-1-[2-(4-fluorophenyl)sulfanylethyl]guanidine is sourced from PubChem (CID 111567497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).