1-(3,5-dimethylphenyl)-2-(3-methylsulfonylpropyl)guanidine

C13H21N3O2S — CID 111067162

IUPAC1-(3,5-dimethylphenyl)-2-(3-methylsulfonylpropyl)guanidine
SMILESCc1cc(C)cc(N/C(N)=N/CCCS(C)(=O)=O)c1
InChIInChI=1S/C13H21N3O2S/c1-10-7-11(2)9-12(8-10)16-13(14)15-5-4-6-19(3,17)18/h7-9H,4-6H2,1-3H3,(H3,14,15,16)
InChIKeyWDEWBKPRULYOAU-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.46
Rot. Bonds5

About 1-(3,5-dimethylphenyl)-2-(3-methylsulfonylpropyl)guanidine

1-(3,5-dimethylphenyl)-2-(3-methylsulfonylpropyl)guanidine (PubChem CID 111067162) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-(3-methylsulfonylpropyl)guanidine.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-(3-methylsulfonylpropyl)guanidine
PubChem CID111067162
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name1-(3,5-dimethylphenyl)-2-(3-methylsulfonylpropyl)guanidine
SMILESCc1cc(C)cc(N/C(N)=N/CCCS(C)(=O)=O)c1
InChIInChI=1S/C13H21N3O2S/c1-10-7-11(2)9-12(8-10)16-13(14)15-5-4-6-19(3,17)18/h7-9H,4-6H2,1-3H3,(H3,14,15,16)
InChIKeyWDEWBKPRULYOAU-UHFFFAOYSA-N
XLogP1.46
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.46
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'}

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Related Compounds

2-[3-(benzenesulfonyl)propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111085304
methyl 5-[[amino-(3,5-dimethylanilino)methylidene]amino]pentanoate
CID 111086101
2-(3-methylsulfonylpropyl)-1-phenylguanidine;hydroiodide
CID 110912521
1-(3,5-dimethylphenyl)-2-[3-(ethylsulfonylamino)propyl]guanidine
CID 111093467
1-(3,5-dimethylphenyl)-2-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide
CID 111093466
1-(3,5-dimethylphenyl)-2-[2-(propan-2-ylsulfamoyl)ethyl]guanidine
CID 119120935
1-(3,4-dimethoxyphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111067185
1-(3,5-dimethylphenyl)-2-[3-[di(propan-2-yl)amino]propyl]guanidine
CID 111821765
2-(3-methylsulfonylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111067197
1-(2,6-diethylphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111067173
1-(3,5-dimethylphenyl)-2-(6-methylsulfanylhexyl)guanidine;hydroiodide
CID 110032052
4-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111066097

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-(3-methylsulfonylpropyl)guanidine?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-(3-methylsulfonylpropyl)guanidine (CID 111067162) is 1-(3,5-dimethylphenyl)-2-(3-methylsulfonylpropyl)guanidine.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-(3-methylsulfonylpropyl)guanidine?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-(3-methylsulfonylpropyl)guanidine is Cc1cc(C)cc(N/C(N)=N/CCCS(C)(=O)=O)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-(3-methylsulfonylpropyl)guanidine?
The InChIKey is WDEWBKPRULYOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-10-7-11(2)9-12(8-10)16-13(14)15-5-4-6-19(3,17)18/h7-9H,4-6H2,1-3H3,(H3,14,15,16).
What are the key properties of 1-(3,5-dimethylphenyl)-2-(3-methylsulfonylpropyl)guanidine?
1-(3,5-dimethylphenyl)-2-(3-methylsulfonylpropyl)guanidine has a molecular weight of 283.40 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-(3-methylsulfonylpropyl)guanidine is sourced from PubChem (CID 111067162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).