1-(2,6-diethylphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide

C15H26IN3O2S — CID 111067173

IUPAC1-(2,6-diethylphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
SMILESCCc1cccc(CC)c1N/C(N)=N/CCCS(C)(=O)=O.I
InChIInChI=1S/C15H25N3O2S.HI/c1-4-12-8-6-9-13(5-2)14(12)18-15(16)17-10-7-11-21(3,19)20;/h6,8-9H,4-5,7,10-11H2,1-3H3,(H3,16,17,18);1H
InChIKeyVNSWQEHBZVETRP-UHFFFAOYSA-N
MW439.36 g/mol
LogP2.59
Rot. Bonds7

About 1-(2,6-diethylphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide

1-(2,6-diethylphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide (PubChem CID 111067173) has the molecular formula C15H26IN3O2S and a molecular weight of 439.36 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
PubChem CID111067173
Molecular FormulaC15H26IN3O2S
Molecular Weight439.36 g/mol
Exact Mass439.08
IUPAC Name1-(2,6-diethylphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
SMILESCCc1cccc(CC)c1N/C(N)=N/CCCS(C)(=O)=O.I
InChIInChI=1S/C15H25N3O2S.HI/c1-4-12-8-6-9-13(5-2)14(12)18-15(16)17-10-7-11-21(3,19)20;/h6,8-9H,4-5,7,10-11H2,1-3H3,(H3,16,17,18);1H
InChIKeyVNSWQEHBZVETRP-UHFFFAOYSA-N
XLogP2.59
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.36
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-(2,6-diethylphenyl)-2-(3-methylsulfonylpropyl)guanidine;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

2-[3-(benzenesulfonyl)propyl]-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111085320
1-(2,6-diethylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111819758
2-(3-benzylsulfonylpropyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111065199
2-(3-methylsulfonylpropyl)-1-phenylguanidine;hydroiodide
CID 110912521
1-(2,6-diethylphenyl)-2-(2-sulfamoylethyl)guanidine
CID 111046599
2-(2-tert-butylsulfonylethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111812125
2-(3-methylsulfonylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111067197
1-(2,6-diethylphenyl)-2-(4-propan-2-yloxybutyl)guanidine;hydroiodide
CID 110029217
2-(2-butoxyethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111075012
1-(2,6-diethylphenyl)-2-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111024282
1-(2,6-diethylphenyl)-2-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 111752106
1-(3,5-dimethylphenyl)-2-(3-methylsulfonylpropyl)guanidine
CID 111067162

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-(2,6-diethylphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide (CID 111067173) is 1-(2,6-diethylphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2,6-diethylphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2,6-diethylphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide is CCc1cccc(CC)c1N/C(N)=N/CCCS(C)(=O)=O.I.
What is the InChIKey of 1-(2,6-diethylphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The InChIKey is VNSWQEHBZVETRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S.HI/c1-4-12-8-6-9-13(5-2)14(12)18-15(16)17-10-7-11-21(3,19)20;/h6,8-9H,4-5,7,10-11H2,1-3H3,(H3,16,17,18);1H.
What are the key properties of 1-(2,6-diethylphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide?
1-(2,6-diethylphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide has a molecular weight of 439.36 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111067173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).