1-[2-(4-methylsulfonylphenyl)ethyl]-2-propylguanidine;hydroiodide

C13H22IN3O2S — CID 111815183

IUPAC1-[2-(4-methylsulfonylphenyl)ethyl]-2-propylguanidine;hydroiodide
SMILESCCC/N=C(\N)NCCc1ccc(S(C)(=O)=O)cc1.I
InChIInChI=1S/C13H21N3O2S.HI/c1-3-9-15-13(14)16-10-8-11-4-6-12(7-5-11)19(2,17)18;/h4-7H,3,8-10H2,1-2H3,(H3,14,15,16);1H
InChIKeyWDTYFQLHIIHLGB-UHFFFAOYSA-N
MW411.31 g/mol
LogP1.56
Rot. Bonds6

About 1-[2-(4-methylsulfonylphenyl)ethyl]-2-propylguanidine;hydroiodide

1-[2-(4-methylsulfonylphenyl)ethyl]-2-propylguanidine;hydroiodide (PubChem CID 111815183) has the molecular formula C13H22IN3O2S and a molecular weight of 411.31 g/mol. Its IUPAC name is 1-[2-(4-methylsulfonylphenyl)ethyl]-2-propylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-methylsulfonylphenyl)ethyl]-2-propylguanidine;hydroiodide
PubChem CID111815183
Molecular FormulaC13H22IN3O2S
Molecular Weight411.31 g/mol
Exact Mass411.05
IUPAC Name1-[2-(4-methylsulfonylphenyl)ethyl]-2-propylguanidine;hydroiodide
SMILESCCC/N=C(\N)NCCc1ccc(S(C)(=O)=O)cc1.I
InChIInChI=1S/C13H21N3O2S.HI/c1-3-9-15-13(14)16-10-8-11-4-6-12(7-5-11)19(2,17)18;/h4-7H,3,8-10H2,1-2H3,(H3,14,15,16);1H
InChIKeyWDTYFQLHIIHLGB-UHFFFAOYSA-N
XLogP1.56
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.31
LogP ≤ 51.56
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-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111613805
2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111024272
1-[2-(4-chlorophenyl)ethyl]-2-propylguanidine
CID 62362687
2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111024273
2-butyl-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614327
2-(2-methylprop-2-enyl)-1-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111024321
N-[2-(4-methylsulfonylphenyl)ethyl]cyclopropanecarboxamide
CID 110790600
1-[2-(3,5-dimethylphenyl)ethyl]-2-propylguanidine
CID 111818678
1-[2-(4-ethylphenyl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111435778
2-[2-(ethylsulfonylamino)ethyl]-1-(2-phenylethyl)guanidine
CID 111062557
1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-propylguanidine
CID 111036590
2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111066358

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylsulfonylphenyl)ethyl]-2-propylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-methylsulfonylphenyl)ethyl]-2-propylguanidine;hydroiodide (CID 111815183) is 1-[2-(4-methylsulfonylphenyl)ethyl]-2-propylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-methylsulfonylphenyl)ethyl]-2-propylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-methylsulfonylphenyl)ethyl]-2-propylguanidine;hydroiodide is CCC/N=C(\N)NCCc1ccc(S(C)(=O)=O)cc1.I.
What is the InChIKey of 1-[2-(4-methylsulfonylphenyl)ethyl]-2-propylguanidine;hydroiodide?
The InChIKey is WDTYFQLHIIHLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S.HI/c1-3-9-15-13(14)16-10-8-11-4-6-12(7-5-11)19(2,17)18;/h4-7H,3,8-10H2,1-2H3,(H3,14,15,16);1H.
What are the key properties of 1-[2-(4-methylsulfonylphenyl)ethyl]-2-propylguanidine;hydroiodide?
1-[2-(4-methylsulfonylphenyl)ethyl]-2-propylguanidine;hydroiodide has a molecular weight of 411.31 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylsulfonylphenyl)ethyl]-2-propylguanidine;hydroiodide is sourced from PubChem (CID 111815183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).