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

C15H25FIN3S — CID 111785942

IUPAC1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCSC)NCCc1ccccc1F.I
InChIInChI=1S/C15H24FN3S.HI/c1-3-17-15(18-10-6-12-20-2)19-11-9-13-7-4-5-8-14(13)16;/h4-5,7-8H,3,6,9-12H2,1-2H3,(H2,17,18,19);1H
InChIKeyBLIUBIUXDJAMOF-UHFFFAOYSA-N
MW425.36 g/mol
LogP3.29
Rot. Bonds8

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

1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 111785942) has the molecular formula C15H25FIN3S and a molecular weight of 425.36 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
PubChem CID111785942
Molecular FormulaC15H25FIN3S
Molecular Weight425.36 g/mol
Exact Mass425.08
IUPAC Name1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCSC)NCCc1ccccc1F.I
InChIInChI=1S/C15H24FN3S.HI/c1-3-17-15(18-10-6-12-20-2)19-11-9-13-7-4-5-8-14(13)16;/h4-5,7-8H,3,6,9-12H2,1-2H3,(H2,17,18,19);1H
InChIKeyBLIUBIUXDJAMOF-UHFFFAOYSA-N
XLogP3.29
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(2-fluorophenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626038
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111362002
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
methyl 6-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]hexanoate;hydroiodide
CID 111361106
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111785925
1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111965720
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111362727
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111362408
1-ethyl-3-(3-methylsulfanylpropyl)-2-(3-phenylpropyl)guanidine;hydroiodide
CID 111769514
2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111831270
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111362944

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine;hydroiodide (CID 111785942) is 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine;hydroiodide is CCN/C(=N\CCCSC)NCCc1ccccc1F.I.
What is the InChIKey of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine;hydroiodide?
The InChIKey is BLIUBIUXDJAMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FN3S.HI/c1-3-17-15(18-10-6-12-20-2)19-11-9-13-7-4-5-8-14(13)16;/h4-5,7-8H,3,6,9-12H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine;hydroiodide?
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 425.36 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111785942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).