2-[(4-bromo-3-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide

C14H20BrFIN3O2S — CID 111141950

IUPAC2-[(4-bromo-3-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Br)c(F)c1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C14H19BrFN3O2S.HI/c1-2-17-14(19-11-5-6-22(20,21)9-11)18-8-10-3-4-12(15)13(16)7-10;/h3-4,7,11H,2,5-6,8-9H2,1H3,(H2,17,18,19);1H
InChIKeySYVXKBDVHQYFMI-UHFFFAOYSA-N
MW520.21 g/mol
LogP2.45
Rot. Bonds4

About 2-[(4-bromo-3-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide

2-[(4-bromo-3-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide (PubChem CID 111141950) has the molecular formula C14H20BrFIN3O2S and a molecular weight of 520.21 g/mol. Its IUPAC name is 2-[(4-bromo-3-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-bromo-3-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
PubChem CID111141950
Molecular FormulaC14H20BrFIN3O2S
Molecular Weight520.21 g/mol
Exact Mass518.95
IUPAC Name2-[(4-bromo-3-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Br)c(F)c1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C14H19BrFN3O2S.HI/c1-2-17-14(19-11-5-6-22(20,21)9-11)18-8-10-3-4-12(15)13(16)7-10;/h3-4,7,11H,2,5-6,8-9H2,1H3,(H2,17,18,19);1H
InChIKeySYVXKBDVHQYFMI-UHFFFAOYSA-N
XLogP2.45
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.21
LogP ≤ 52.45
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

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111142993
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine
CID 111792344
2-[(3-bromo-5-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143562
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111142810
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111140358
2-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143376
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]guanidine
CID 111140559
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111140359
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111142958
2-[[3-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143136
N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111854383
2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109438720

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[(4-bromo-3-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide (CID 111141950) is 2-[(4-bromo-3-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[(4-bromo-3-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[(4-bromo-3-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(Br)c(F)c1)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 2-[(4-bromo-3-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
The InChIKey is SYVXKBDVHQYFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFN3O2S.HI/c1-2-17-14(19-11-5-6-22(20,21)9-11)18-8-10-3-4-12(15)13(16)7-10;/h3-4,7,11H,2,5-6,8-9H2,1H3,(H2,17,18,19);1H.
What are the key properties of 2-[(4-bromo-3-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
2-[(4-bromo-3-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide has a molecular weight of 520.21 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111141950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).