2-[2-(2,4-difluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide

C15H22F2IN3O2S — CID 111780940

IUPAC2-[2-(2,4-difluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc(F)cc1F)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C15H21F2N3O2S.HI/c1-2-18-15(20-13-6-8-23(21,22)10-13)19-7-5-11-3-4-12(16)9-14(11)17;/h3-4,9,13H,2,5-8,10H2,1H3,(H2,18,19,20);1H
InChIKeyVPFXENXMUOEWEK-UHFFFAOYSA-N
MW473.33 g/mol
LogP1.87
Rot. Bonds5

About 2-[2-(2,4-difluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide

2-[2-(2,4-difluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide (PubChem CID 111780940) has the molecular formula C15H22F2IN3O2S and a molecular weight of 473.33 g/mol. Its IUPAC name is 2-[2-(2,4-difluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2,4-difluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
PubChem CID111780940
Molecular FormulaC15H22F2IN3O2S
Molecular Weight473.33 g/mol
Exact Mass473.04
IUPAC Name2-[2-(2,4-difluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc(F)cc1F)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C15H21F2N3O2S.HI/c1-2-18-15(20-13-6-8-23(21,22)10-13)19-7-5-11-3-4-12(16)9-14(11)17;/h3-4,9,13H,2,5-8,10H2,1H3,(H2,18,19,20);1H
InChIKeyVPFXENXMUOEWEK-UHFFFAOYSA-N
XLogP1.87
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.33
LogP ≤ 51.87
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-chloro-4-fluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111827735
1-cyclopropyl-2-[2-(2,4-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111549026
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111787958
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111142456
2-[2-(2,5-dimethoxyphenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111141466
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111142134
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methylphenyl)ethyl]guanidine
CID 111792356
2-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111780922
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine
CID 111141383
2-[(4-bromo-3-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111141950
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109401195
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111141149

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-difluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[2-(2,4-difluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide (CID 111780940) is 2-[2-(2,4-difluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2,4-difluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(2,4-difluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CCc1ccc(F)cc1F)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 2-[2-(2,4-difluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
The InChIKey is VPFXENXMUOEWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3O2S.HI/c1-2-18-15(20-13-6-8-23(21,22)10-13)19-7-5-11-3-4-12(16)9-14(11)17;/h3-4,9,13H,2,5-8,10H2,1H3,(H2,18,19,20);1H.
What are the key properties of 2-[2-(2,4-difluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
2-[2-(2,4-difluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide has a molecular weight of 473.33 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-difluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111780940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).