3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide

C15H26IN3O2S — CID 111286636

IUPAC3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCS(=O)(=O)CCN/C(=N\C)N(C)Cc1ccccc1C.I
InChIInChI=1S/C15H25N3O2S.HI/c1-5-21(19,20)11-10-17-15(16-3)18(4)12-14-9-7-6-8-13(14)2;/h6-9H,5,10-12H2,1-4H3,(H,16,17);1H
InChIKeyFQFVIINPUKYFRL-UHFFFAOYSA-N
MW439.36 g/mol
LogP2.05
Rot. Bonds6

About 3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide

3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111286636) has the molecular formula C15H26IN3O2S and a molecular weight of 439.36 g/mol. Its IUPAC name is 3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111286636
Molecular FormulaC15H26IN3O2S
Molecular Weight439.36 g/mol
Exact Mass439.08
IUPAC Name3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCS(=O)(=O)CCN/C(=N\C)N(C)Cc1ccccc1C.I
InChIInChI=1S/C15H25N3O2S.HI/c1-5-21(19,20)11-10-17-15(16-3)18(4)12-14-9-7-6-8-13(14)2;/h6-9H,5,10-12H2,1-4H3,(H,16,17);1H
InChIKeyFQFVIINPUKYFRL-UHFFFAOYSA-N
XLogP2.05
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.36
LogP ≤ 52.05
H-Bond Donors ≤ 51
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-benzyl-3-(2-ethylsulfonylethyl)-1,2-dimethylguanidine;hydroiodide
CID 110951673
3-(3-benzylsulfonylpropyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111287364
3-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111287028
3-[2-(benzenesulfonamido)ethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine
CID 111287441
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111286700
3-(2-ethoxyethyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine
CID 111286859
3-(4-ethoxybutyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111286892
N-[2-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111286538
3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111287484
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine
CID 111276045
1-[(3-chlorophenyl)methyl]-3-(2-ethylsulfonylethyl)-1,2-dimethylguanidine
CID 111305247
3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111286644

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide (CID 111286636) is 3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide is CCS(=O)(=O)CCN/C(=N\C)N(C)Cc1ccccc1C.I.
What is the InChIKey of 3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is FQFVIINPUKYFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S.HI/c1-5-21(19,20)11-10-17-15(16-3)18(4)12-14-9-7-6-8-13(14)2;/h6-9H,5,10-12H2,1-4H3,(H,16,17);1H.
What are the key properties of 3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide?
3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 439.36 g/mol, XLogP of 2.05, 6 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-[(2-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111286636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).