1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide

C18H29FIN3O2S — CID 111610597

IUPAC1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)SC)NCCc1cc(F)cc2c1OCOC2.I
InChIInChI=1S/C18H28FN3O2S.HI/c1-5-20-17(22-11-18(2,3)25-4)21-7-6-13-8-15(19)9-14-10-23-12-24-16(13)14;/h8-9H,5-7,10-12H2,1-4H3,(H2,20,21,22);1H
InChIKeyRZAIRBPLRIURPN-UHFFFAOYSA-N
MW497.42 g/mol
LogP3.55
Rot. Bonds7

About 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide

1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 111610597) has the molecular formula C18H29FIN3O2S and a molecular weight of 497.42 g/mol. Its IUPAC name is 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
PubChem CID111610597
Molecular FormulaC18H29FIN3O2S
Molecular Weight497.42 g/mol
Exact Mass497.10
IUPAC Name1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)SC)NCCc1cc(F)cc2c1OCOC2.I
InChIInChI=1S/C18H28FN3O2S.HI/c1-5-20-17(22-11-18(2,3)25-4)21-7-6-13-8-15(19)9-14-10-23-12-24-16(13)14;/h8-9H,5-7,10-12H2,1-4H3,(H2,20,21,22);1H
InChIKeyRZAIRBPLRIURPN-UHFFFAOYSA-N
XLogP3.55
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.42
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610982
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide
CID 111660828
1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110976372
1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(3-phenylpropyl)guanidine;hydroiodide
CID 111198623
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine
CID 111594050
1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[2-(2-fluorophenyl)ethyl]guanidine
CID 111361837
2-(3-butoxypropyl)-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide
CID 111238900
1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712764
1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900678
1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109409436
1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603217
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide
CID 111397355

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide (CID 111610597) is 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(C)SC)NCCc1cc(F)cc2c1OCOC2.I.
What is the InChIKey of 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The InChIKey is RZAIRBPLRIURPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3O2S.HI/c1-5-20-17(22-11-18(2,3)25-4)21-7-6-13-8-15(19)9-14-10-23-12-24-16(13)14;/h8-9H,5-7,10-12H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 497.42 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111610597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).