1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C17H25FIN5S — CID 111567424

IUPAC1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCn1cccn1)NCCSc1ccc(F)cc1.I
InChIInChI=1S/C17H24FN5S.HI/c1-2-19-17(20-9-3-12-23-13-4-10-22-23)21-11-14-24-16-7-5-15(18)6-8-16;/h4-8,10,13H,2-3,9,11-12,14H2,1H3,(H2,19,20,21);1H
InChIKeyKCYNJDWXUIZZHR-UHFFFAOYSA-N
MW477.39 g/mol
LogP3.38
Rot. Bonds9

About 1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111567424) has the molecular formula C17H25FIN5S and a molecular weight of 477.39 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111567424
Molecular FormulaC17H25FIN5S
Molecular Weight477.39 g/mol
Exact Mass477.09
IUPAC Name1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCn1cccn1)NCCSc1ccc(F)cc1.I
InChIInChI=1S/C17H24FN5S.HI/c1-2-19-17(20-9-3-12-23-13-4-10-22-23)21-11-14-24-16-7-5-15(18)6-8-16;/h4-8,10,13H,2-3,9,11-12,14H2,1H3,(H2,19,20,21);1H
InChIKeyKCYNJDWXUIZZHR-UHFFFAOYSA-N
XLogP3.38
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-ethyl-2-(3-phenylsulfanylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111288832
1-ethyl-2-[3-(4-fluorophenoxy)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111903988
1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-(2-imidazol-1-ylethyl)guanidine
CID 111311382
1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111906015
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111362002
1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905588
1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111842179
1-ethyl-3-hexyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111161055
1-(3-anilinopropyl)-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111904869
1-ethyl-3-(3-phenylpropyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111200019
N-[2-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111310826
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111694041

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111567424) is 1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CCCn1cccn1)NCCSc1ccc(F)cc1.I.
What is the InChIKey of 1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is KCYNJDWXUIZZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN5S.HI/c1-2-19-17(20-9-3-12-23-13-4-10-22-23)21-11-14-24-16-7-5-15(18)6-8-16;/h4-8,10,13H,2-3,9,11-12,14H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 477.39 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111567424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).