2-(2-tert-butylsulfonylethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide

C17H30IN3O2S — CID 111812125

IUPAC2-(2-tert-butylsulfonylethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
SMILESCCc1cccc(CC)c1N/C(N)=N/CCS(=O)(=O)C(C)(C)C.I
InChIInChI=1S/C17H29N3O2S.HI/c1-6-13-9-8-10-14(7-2)15(13)20-16(18)19-11-12-23(21,22)17(3,4)5;/h8-10H,6-7,11-12H2,1-5H3,(H3,18,19,20);1H
InChIKeyXCFLHWWGMRVNHF-UHFFFAOYSA-N
MW467.42 g/mol
LogP3.37
Rot. Bonds6

About 2-(2-tert-butylsulfonylethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide

2-(2-tert-butylsulfonylethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide (PubChem CID 111812125) has the molecular formula C17H30IN3O2S and a molecular weight of 467.42 g/mol. Its IUPAC name is 2-(2-tert-butylsulfonylethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-tert-butylsulfonylethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
PubChem CID111812125
Molecular FormulaC17H30IN3O2S
Molecular Weight467.42 g/mol
Exact Mass467.11
IUPAC Name2-(2-tert-butylsulfonylethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
SMILESCCc1cccc(CC)c1N/C(N)=N/CCS(=O)(=O)C(C)(C)C.I
InChIInChI=1S/C17H29N3O2S.HI/c1-6-13-9-8-10-14(7-2)15(13)20-16(18)19-11-12-23(21,22)17(3,4)5;/h8-10H,6-7,11-12H2,1-5H3,(H3,18,19,20);1H
InChIKeyXCFLHWWGMRVNHF-UHFFFAOYSA-N
XLogP3.37
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 53.37
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-(2,6-diethylphenyl)-2-(2-sulfamoylethyl)guanidine
CID 111046599
2-(2-tert-butylsulfonylethyl)-1-phenylguanidine;hydroiodide
CID 111123503
1-(2,6-diethylphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111067173
2-(2-tert-butylsulfinylethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111811417
2-[3-(benzenesulfonyl)propyl]-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111085320
1-(2,6-diethylphenyl)-2-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 111752106
1-(2,6-diethylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111819758
2-(3-benzylsulfonylpropyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111065199
1-(2,6-diethylphenyl)-2-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111024282
1-(2,6-diethylphenyl)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]guanidine;hydroiodide
CID 111074902
1-(2,6-diethylphenyl)-2-(2-methylpropyl)guanidine;hydroiodide
CID 110912607
2-(2-butoxyethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111075012

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylsulfonylethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-(2-tert-butylsulfonylethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide (CID 111812125) is 2-(2-tert-butylsulfonylethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(2-tert-butylsulfonylethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-(2-tert-butylsulfonylethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide is CCc1cccc(CC)c1N/C(N)=N/CCS(=O)(=O)C(C)(C)C.I.
What is the InChIKey of 2-(2-tert-butylsulfonylethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide?
The InChIKey is XCFLHWWGMRVNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2S.HI/c1-6-13-9-8-10-14(7-2)15(13)20-16(18)19-11-12-23(21,22)17(3,4)5;/h8-10H,6-7,11-12H2,1-5H3,(H3,18,19,20);1H.
What are the key properties of 2-(2-tert-butylsulfonylethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide?
2-(2-tert-butylsulfonylethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide has a molecular weight of 467.42 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylsulfonylethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111812125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).