1-(3,5-dimethylphenyl)-2-[3-(ethylsulfonylamino)propyl]guanidine

C14H24N4O2S — CID 111093467

IUPAC1-(3,5-dimethylphenyl)-2-[3-(ethylsulfonylamino)propyl]guanidine
SMILESCCS(=O)(=O)NCCC/N=C(\N)Nc1cc(C)cc(C)c1
InChIInChI=1S/C14H24N4O2S/c1-4-21(19,20)17-7-5-6-16-14(15)18-13-9-11(2)8-12(3)10-13/h8-10,17H,4-7H2,1-3H3,(H3,15,16,18)
InChIKeyOAWUJCIDFUVMLP-UHFFFAOYSA-N
MW312.44 g/mol
LogP1.36
Rot. Bonds7

About 1-(3,5-dimethylphenyl)-2-[3-(ethylsulfonylamino)propyl]guanidine

1-(3,5-dimethylphenyl)-2-[3-(ethylsulfonylamino)propyl]guanidine (PubChem CID 111093467) has the molecular formula C14H24N4O2S and a molecular weight of 312.44 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-[3-(ethylsulfonylamino)propyl]guanidine.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-[3-(ethylsulfonylamino)propyl]guanidine
PubChem CID111093467
Molecular FormulaC14H24N4O2S
Molecular Weight312.44 g/mol
Exact Mass312.16
IUPAC Name1-(3,5-dimethylphenyl)-2-[3-(ethylsulfonylamino)propyl]guanidine
SMILESCCS(=O)(=O)NCCC/N=C(\N)Nc1cc(C)cc(C)c1
InChIInChI=1S/C14H24N4O2S/c1-4-21(19,20)17-7-5-6-16-14(15)18-13-9-11(2)8-12(3)10-13/h8-10,17H,4-7H2,1-3H3,(H3,15,16,18)
InChIKeyOAWUJCIDFUVMLP-UHFFFAOYSA-N
XLogP1.36
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.36
H-Bond Donors ≤ 53
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

1-(3,5-dimethylphenyl)-2-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide
CID 111093466
1-(3,5-dimethylphenyl)-2-(3-methylsulfonylpropyl)guanidine
CID 111067162
2-[3-(ethylsulfonylamino)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111093452
2-[3-(ethylsulfonylamino)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111093527
1-(3,5-dimethylphenyl)-2-[2-(propan-2-ylsulfamoyl)ethyl]guanidine
CID 119120935
1-(3,5-dimethylphenyl)-2-[3-[di(propan-2-yl)amino]propyl]guanidine
CID 111821765
2-[3-(benzenesulfonyl)propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111085304
3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N,N-diethylpropanamide
CID 111054577
methyl 5-[[amino-(3,5-dimethylanilino)methylidene]amino]pentanoate
CID 111086101
1-butyl-2-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide
CID 111093458
1-(3,5-dimethylphenyl)-2-(6-methylsulfanylhexyl)guanidine;hydroiodide
CID 110032052
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine
CID 111649028

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-[3-(ethylsulfonylamino)propyl]guanidine?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-[3-(ethylsulfonylamino)propyl]guanidine (CID 111093467) is 1-(3,5-dimethylphenyl)-2-[3-(ethylsulfonylamino)propyl]guanidine.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-[3-(ethylsulfonylamino)propyl]guanidine?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-[3-(ethylsulfonylamino)propyl]guanidine is CCS(=O)(=O)NCCC/N=C(\N)Nc1cc(C)cc(C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-[3-(ethylsulfonylamino)propyl]guanidine?
The InChIKey is OAWUJCIDFUVMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S/c1-4-21(19,20)17-7-5-6-16-14(15)18-13-9-11(2)8-12(3)10-13/h8-10,17H,4-7H2,1-3H3,(H3,15,16,18).
What are the key properties of 1-(3,5-dimethylphenyl)-2-[3-(ethylsulfonylamino)propyl]guanidine?
1-(3,5-dimethylphenyl)-2-[3-(ethylsulfonylamino)propyl]guanidine has a molecular weight of 312.44 g/mol, XLogP of 1.36, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-[3-(ethylsulfonylamino)propyl]guanidine is sourced from PubChem (CID 111093467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).