1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-(oxolan-2-ylmethyl)guanidine

C16H24FN3OS — CID 111567539

IUPAC1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC1CCCO1)NCCSc1ccc(F)cc1
InChIInChI=1S/C16H24FN3OS/c1-2-18-16(20-12-14-4-3-10-21-14)19-9-11-22-15-7-5-13(17)6-8-15/h5-8,14H,2-4,9-12H2,1H3,(H2,18,19,20)
InChIKeyIIHWCDNUIAAYKE-UHFFFAOYSA-N
MW325.45 g/mol
LogP2.65
Rot. Bonds7

About 1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-(oxolan-2-ylmethyl)guanidine

1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-(oxolan-2-ylmethyl)guanidine (PubChem CID 111567539) has the molecular formula C16H24FN3OS and a molecular weight of 325.45 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-(oxolan-2-ylmethyl)guanidine
PubChem CID111567539
Molecular FormulaC16H24FN3OS
Molecular Weight325.45 g/mol
Exact Mass325.16
IUPAC Name1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC1CCCO1)NCCSc1ccc(F)cc1
InChIInChI=1S/C16H24FN3OS/c1-2-18-16(20-12-14-4-3-10-21-14)19-9-11-22-15-7-5-13(17)6-8-15/h5-8,14H,2-4,9-12H2,1H3,(H2,18,19,20)
InChIKeyIIHWCDNUIAAYKE-UHFFFAOYSA-N
XLogP2.65
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 52.65
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-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111567448
1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111968364
2-(cyclopropylmethyl)-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
CID 111310992
1-ethyl-3-(2-methoxyethyl)-2-(oxolan-2-ylmethyl)guanidine
CID 110940944
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
CID 111311449
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111136459
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111310823
1-ethyl-2-(oxolan-2-ylmethyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 111778341
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136458
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111137163
1-ethyl-2-(oxolan-2-ylmethyl)-3-(3-phenylpropyl)guanidine
CID 111137405
1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 111137305

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-(oxolan-2-ylmethyl)guanidine (CID 111567539) is 1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-(oxolan-2-ylmethyl)guanidine is CCN/C(=N\CC1CCCO1)NCCSc1ccc(F)cc1.
What is the InChIKey of 1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-(oxolan-2-ylmethyl)guanidine?
The InChIKey is IIHWCDNUIAAYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3OS/c1-2-18-16(20-12-14-4-3-10-21-14)19-9-11-22-15-7-5-13(17)6-8-15/h5-8,14H,2-4,9-12H2,1H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-(oxolan-2-ylmethyl)guanidine?
1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-(oxolan-2-ylmethyl)guanidine has a molecular weight of 325.45 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111567539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).