3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-pent-4-enylguanidine

C12H25N3O2S — CID 109496093

IUPAC3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\C)NCCS(=O)(=O)CC
InChIInChI=1S/C12H25N3O2S/c1-5-7-8-10-15(4)12(13-3)14-9-11-18(16,17)6-2/h5H,1,6-11H2,2-4H3,(H,13,14)
InChIKeyIFHMQHLZSAXHEF-UHFFFAOYSA-N
MW275.42 g/mol
LogP0.89
Rot. Bonds8

About 3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-pent-4-enylguanidine

3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-pent-4-enylguanidine (PubChem CID 109496093) has the molecular formula C12H25N3O2S and a molecular weight of 275.42 g/mol. Its IUPAC name is 3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-pent-4-enylguanidine.

Molecular Properties

Compound Name3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-pent-4-enylguanidine
PubChem CID109496093
Molecular FormulaC12H25N3O2S
Molecular Weight275.42 g/mol
Exact Mass275.17
IUPAC Name3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\C)NCCS(=O)(=O)CC
InChIInChI=1S/C12H25N3O2S/c1-5-7-8-10-15(4)12(13-3)14-9-11-18(16,17)6-2/h5H,1,6-11H2,2-4H3,(H,13,14)
InChIKeyIFHMQHLZSAXHEF-UHFFFAOYSA-N
XLogP0.89
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 50.89
H-Bond Donors ≤ 51
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-hept-6-enyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 109483536
3-[2-[ethyl(methyl)amino]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498005
3-(2-ethoxyethyl)-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109499097
3-butyl-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483890
3-(4,4-dimethylpentyl)-1,2-dimethyl-1-pent-4-enylguanidine
CID 109499166
3-(4-ethoxybutyl)-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497993
3-[2-(benzenesulfonamido)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109496464
1,2-dimethyl-1-pent-4-enyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 109496114
N-butan-2-yl-3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propanamide
CID 109496205
3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-propylpropanamide
CID 109483309
1-hept-6-enyl-3-(2-methoxyethyl)-1,2-dimethylguanidine
CID 109483197
methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate
CID 109483183

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-pent-4-enylguanidine?
The IUPAC name of 3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-pent-4-enylguanidine (CID 109496093) is 3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-pent-4-enylguanidine.
What is the SMILES notation for 3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-pent-4-enylguanidine?
The canonical SMILES for 3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N\C)NCCS(=O)(=O)CC.
What is the InChIKey of 3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-pent-4-enylguanidine?
The InChIKey is IFHMQHLZSAXHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2S/c1-5-7-8-10-15(4)12(13-3)14-9-11-18(16,17)6-2/h5H,1,6-11H2,2-4H3,(H,13,14).
What are the key properties of 3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-pent-4-enylguanidine?
3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-pent-4-enylguanidine has a molecular weight of 275.42 g/mol, XLogP of 0.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-pent-4-enylguanidine is sourced from PubChem (CID 109496093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).