1-[2-(diethylsulfamoyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide

C16H28FIN4O2S — CID 111998152

IUPAC1-[2-(diethylsulfamoyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)S(=O)(=O)CCN/C(=N\C)NCc1ccc(F)c(C)c1.I
InChIInChI=1S/C16H27FN4O2S.HI/c1-5-21(6-2)24(22,23)10-9-19-16(18-4)20-12-14-7-8-15(17)13(3)11-14;/h7-8,11H,5-6,9-10,12H2,1-4H3,(H2,18,19,20);1H
InChIKeyAECNVUUXCRTTAU-UHFFFAOYSA-N
MW486.40 g/mol
LogP2.09
Rot. Bonds8

About 1-[2-(diethylsulfamoyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide

1-[2-(diethylsulfamoyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111998152) has the molecular formula C16H28FIN4O2S and a molecular weight of 486.40 g/mol. Its IUPAC name is 1-[2-(diethylsulfamoyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(diethylsulfamoyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111998152
Molecular FormulaC16H28FIN4O2S
Molecular Weight486.40 g/mol
Exact Mass486.10
IUPAC Name1-[2-(diethylsulfamoyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)S(=O)(=O)CCN/C(=N\C)NCc1ccc(F)c(C)c1.I
InChIInChI=1S/C16H27FN4O2S.HI/c1-5-21(6-2)24(22,23)10-9-19-16(18-4)20-12-14-7-8-15(17)13(3)11-14;/h7-8,11H,5-6,9-10,12H2,1-4H3,(H2,18,19,20);1H
InChIKeyAECNVUUXCRTTAU-UHFFFAOYSA-N
XLogP2.09
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.40
LogP ≤ 52.09
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'}

Analyze 1-[2-(diethylsulfamoyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111226644
1-[2-(ethylsulfonylamino)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111854332
1-[(3-chlorophenyl)methyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine
CID 111761803
1-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111151501
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853632
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111852955
1-[4-(diethylamino)butyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111854346
1-[(4-fluoro-3-methylphenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232004
1-(3-benzylsulfonylpropyl)-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111853713
1-[3-(benzenesulfonyl)propyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853032
1-[2-(diethylamino)propyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111853761
1-[2-(diethylsulfamoyl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111764197

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylsulfamoyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(diethylsulfamoyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111998152) is 1-[2-(diethylsulfamoyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(diethylsulfamoyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(diethylsulfamoyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide is CCN(CC)S(=O)(=O)CCN/C(=N\C)NCc1ccc(F)c(C)c1.I.
What is the InChIKey of 1-[2-(diethylsulfamoyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is AECNVUUXCRTTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN4O2S.HI/c1-5-21(6-2)24(22,23)10-9-19-16(18-4)20-12-14-7-8-15(17)13(3)11-14;/h7-8,11H,5-6,9-10,12H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(diethylsulfamoyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(diethylsulfamoyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 486.40 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylsulfamoyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111998152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).