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

C17H30IN3OS — CID 111811417

IUPAC2-(2-tert-butylsulfinylethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
SMILESCCc1cccc(CC)c1N/C(N)=N/CCS(=O)C(C)(C)C.I
InChIInChI=1S/C17H29N3OS.HI/c1-6-13-9-8-10-14(7-2)15(13)20-16(18)19-11-12-22(21)17(3,4)5;/h8-10H,6-7,11-12H2,1-5H3,(H3,18,19,20);1H
InChIKeyIOLHXEYFRRJKJD-UHFFFAOYSA-N
MW451.42 g/mol
LogP3.70
Rot. Bonds6

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

2-(2-tert-butylsulfinylethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide (PubChem CID 111811417) has the molecular formula C17H30IN3OS and a molecular weight of 451.42 g/mol. Its IUPAC name is 2-(2-tert-butylsulfinylethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-tert-butylsulfinylethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
PubChem CID111811417
Molecular FormulaC17H30IN3OS
Molecular Weight451.42 g/mol
Exact Mass451.12
IUPAC Name2-(2-tert-butylsulfinylethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
SMILESCCc1cccc(CC)c1N/C(N)=N/CCS(=O)C(C)(C)C.I
InChIInChI=1S/C17H29N3OS.HI/c1-6-13-9-8-10-14(7-2)15(13)20-16(18)19-11-12-22(21)17(3,4)5;/h8-10H,6-7,11-12H2,1-5H3,(H3,18,19,20);1H
InChIKeyIOLHXEYFRRJKJD-UHFFFAOYSA-N
XLogP3.70
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-(2-tert-butylsulfonylethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111812125
2-(2-tert-butylsulfinylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111811440
1-(4-butan-2-ylphenyl)-2-(2-tert-butylsulfinylethyl)guanidine;hydroiodide
CID 111811503
1-(2,6-diethylphenyl)-2-(2-sulfamoylethyl)guanidine
CID 111046599
1-(2,6-diethylphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111067173
1-(2,6-diethylphenyl)-2-(2-methylpropyl)guanidine;hydroiodide
CID 110912607
2-(2-butoxyethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111075012
1-(2,6-diethylphenyl)-2-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 111752106
2-[[amino-(2,6-diethylanilino)methylidene]amino]-N-tert-butylacetamide
CID 111034562
2-(2-tert-butylsulfinylethyl)-1-(2-phenylethyl)guanidine;hydroiodide
CID 111811525
1-(2,6-diethylphenyl)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]guanidine;hydroiodide
CID 111074902
2-(cyclopropylmethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111040778

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylsulfinylethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-(2-tert-butylsulfinylethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide (CID 111811417) is 2-(2-tert-butylsulfinylethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(2-tert-butylsulfinylethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-(2-tert-butylsulfinylethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide is CCc1cccc(CC)c1N/C(N)=N/CCS(=O)C(C)(C)C.I.
What is the InChIKey of 2-(2-tert-butylsulfinylethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide?
The InChIKey is IOLHXEYFRRJKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3OS.HI/c1-6-13-9-8-10-14(7-2)15(13)20-16(18)19-11-12-22(21)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-butylsulfinylethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide?
2-(2-tert-butylsulfinylethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide has a molecular weight of 451.42 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylsulfinylethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111811417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).