1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide

C16H25FIN3O3S — CID 111142456

IUPAC1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOc1ccc(F)cc1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C16H24FN3O3S.HI/c1-2-18-16(20-14-8-11-24(21,22)12-14)19-9-3-10-23-15-6-4-13(17)5-7-15;/h4-7,14H,2-3,8-12H2,1H3,(H2,18,19,20);1H
InChIKeyGARUBRAEJKHUOI-UHFFFAOYSA-N
MW485.36 g/mol
LogP1.95
Rot. Bonds7

About 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide (PubChem CID 111142456) has the molecular formula C16H25FIN3O3S and a molecular weight of 485.36 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide
PubChem CID111142456
Molecular FormulaC16H25FIN3O3S
Molecular Weight485.36 g/mol
Exact Mass485.06
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOc1ccc(F)cc1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C16H24FN3O3S.HI/c1-2-18-16(20-14-8-11-24(21,22)12-14)19-9-3-10-23-15-6-4-13(17)5-7-15;/h4-7,14H,2-3,8-12H2,1H3,(H2,18,19,20);1H
InChIKeyGARUBRAEJKHUOI-UHFFFAOYSA-N
XLogP1.95
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.36
LogP ≤ 51.95
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-cyclopropyl-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 110988257
2-[2-(4-tert-butylphenoxy)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111142115
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 111141576
2-[2-(2,4-difluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111780940
2-(3-cyclohexyloxypropyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111141168
2-[2-(2-chloro-4-fluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111827735
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-phenylpropyl)guanidine
CID 111141123
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(4-fluorophenyl)cyclopentyl]methyl]guanidine
CID 111141363
1-cyclopentyl-3-ethyl-2-[3-(4-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 110989774
2-(4,4-dimethylpentyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111772379
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111787958
1-ethyl-2-[4-(4-fluorophenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018579

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide (CID 111142456) is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOc1ccc(F)cc1)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide?
The InChIKey is GARUBRAEJKHUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O3S.HI/c1-2-18-16(20-14-8-11-24(21,22)12-14)19-9-3-10-23-15-6-4-13(17)5-7-15;/h4-7,14H,2-3,8-12H2,1H3,(H2,18,19,20);1H.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide?
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide has a molecular weight of 485.36 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111142456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).