1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide

C17H27FIN3O2S — CID 111143651

IUPAC1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)c1ccccc1F)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C17H26FN3O2S.HI/c1-4-19-16(21-13-9-10-24(22,23)11-13)20-12-17(2,3)14-7-5-6-8-15(14)18;/h5-8,13H,4,9-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyXKAFKAIRPMPBNS-UHFFFAOYSA-N
MW483.39 g/mol
LogP2.46
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide (PubChem CID 111143651) has the molecular formula C17H27FIN3O2S and a molecular weight of 483.39 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
PubChem CID111143651
Molecular FormulaC17H27FIN3O2S
Molecular Weight483.39 g/mol
Exact Mass483.09
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)c1ccccc1F)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C17H26FN3O2S.HI/c1-4-19-16(21-13-9-10-24(22,23)11-13)20-12-17(2,3)14-7-5-6-8-15(14)18;/h5-8,13H,4,9-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyXKAFKAIRPMPBNS-UHFFFAOYSA-N
XLogP2.46
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.39
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[2-(2-chlorophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111140663
1-cyclopropyl-3-ethyl-2-[2-(2-fluorophenyl)-2-methylpropyl]guanidine
CID 110988794
2-[2-(3-chlorophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111143237
2-[2-(4-bromophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143546
2-(2,2-dimethyl-5-phenylpentyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111792287
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine
CID 111141383
2-[2-(2,4-difluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111780940
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111141409
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111142993
1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine
CID 110913622
1-ethyl-2-[2-(2-fluorophenyl)-2-methylpropyl]-3-propylguanidine
CID 111227779
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111142456

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide (CID 111143651) is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(C)c1ccccc1F)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide?
The InChIKey is XKAFKAIRPMPBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O2S.HI/c1-4-19-16(21-13-9-10-24(22,23)11-13)20-12-17(2,3)14-7-5-6-8-15(14)18;/h5-8,13H,4,9-12H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide?
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide has a molecular weight of 483.39 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide is sourced from PubChem (CID 111143651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).