1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide

C15H20FIN4O2S2 — CID 111264558

IUPAC1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1F)NCc1ccc(S(N)(=O)=O)s1.I
InChIInChI=1S/C15H19FN4O2S2.HI/c1-2-18-15(19-9-11-5-3-4-6-13(11)16)20-10-12-7-8-14(23-12)24(17,21)22;/h3-8H,2,9-10H2,1H3,(H2,17,21,22)(H2,18,19,20);1H
InChIKeyPFFOWELPLZVYOY-UHFFFAOYSA-N
MW498.39 g/mol
LogP2.41
Rot. Bonds6

About 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide

1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111264558) has the molecular formula C15H20FIN4O2S2 and a molecular weight of 498.39 g/mol. Its IUPAC name is 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111264558
Molecular FormulaC15H20FIN4O2S2
Molecular Weight498.39 g/mol
Exact Mass498.01
IUPAC Name1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1F)NCc1ccc(S(N)(=O)=O)s1.I
InChIInChI=1S/C15H19FN4O2S2.HI/c1-2-18-15(19-9-11-5-3-4-6-13(11)16)20-10-12-7-8-14(23-12)24(17,21)22;/h3-8H,2,9-10H2,1H3,(H2,17,21,22)(H2,18,19,20);1H
InChIKeyPFFOWELPLZVYOY-UHFFFAOYSA-N
XLogP2.41
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.39
LogP ≤ 52.41
H-Bond Donors ≤ 53
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-ethyl-2-[(2-ethylphenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111635517
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111264556
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111846498
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111889320
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111897471
1-ethyl-3-[(5-sulfamoylthiophen-2-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420138
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111954899
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide
CID 111266568
5-[[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111908382
1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111264928
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111901495
1-ethyl-3-(2-phenoxyethyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111005731

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111264558) is 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1F)NCc1ccc(S(N)(=O)=O)s1.I.
What is the InChIKey of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is PFFOWELPLZVYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4O2S2.HI/c1-2-18-15(19-9-11-5-3-4-6-13(11)16)20-10-12-7-8-14(23-12)24(17,21)22;/h3-8H,2,9-10H2,1H3,(H2,17,21,22)(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 498.39 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111264558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).