1-(2-tert-butylsulfinylethyl)-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide

C15H34IN3O3S — CID 111832238

IUPAC1-(2-tert-butylsulfinylethyl)-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCCOC)NCCS(=O)C(C)(C)C.I
InChIInChI=1S/C15H33N3O3S.HI/c1-6-16-14(17-8-7-10-21-12-11-20-5)18-9-13-22(19)15(2,3)4;/h6-13H2,1-5H3,(H2,16,17,18);1H
InChIKeyZOAPLQRVLIENKR-UHFFFAOYSA-N
MW463.43 g/mol
LogP1.76
Rot. Bonds11

About 1-(2-tert-butylsulfinylethyl)-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide

1-(2-tert-butylsulfinylethyl)-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide (PubChem CID 111832238) has the molecular formula C15H34IN3O3S and a molecular weight of 463.43 g/mol. Its IUPAC name is 1-(2-tert-butylsulfinylethyl)-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-tert-butylsulfinylethyl)-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
PubChem CID111832238
Molecular FormulaC15H34IN3O3S
Molecular Weight463.43 g/mol
Exact Mass463.14
IUPAC Name1-(2-tert-butylsulfinylethyl)-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCCOC)NCCS(=O)C(C)(C)C.I
InChIInChI=1S/C15H33N3O3S.HI/c1-6-16-14(17-8-7-10-21-12-11-20-5)18-9-13-22(19)15(2,3)4;/h6-13H2,1-5H3,(H2,16,17,18);1H
InChIKeyZOAPLQRVLIENKR-UHFFFAOYSA-N
XLogP1.76
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.43
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111404627
N-[2-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111405254
1,3-diethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 110926989
2-(3-ethoxypropyl)-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110940605
2-(4-cyclopentylbutyl)-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 111609003
1-[3-(dimethylamino)propyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111406491
1-[3-(diethylamino)propyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405703
1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111406971
1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111840212
N-[2-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111404770
1-cyclopropyl-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 110989253
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111397135

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfinylethyl)-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-tert-butylsulfinylethyl)-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide (CID 111832238) is 1-(2-tert-butylsulfinylethyl)-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-tert-butylsulfinylethyl)-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-tert-butylsulfinylethyl)-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCCOC)NCCS(=O)C(C)(C)C.I.
What is the InChIKey of 1-(2-tert-butylsulfinylethyl)-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
The InChIKey is ZOAPLQRVLIENKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33N3O3S.HI/c1-6-16-14(17-8-7-10-21-12-11-20-5)18-9-13-22(19)15(2,3)4;/h6-13H2,1-5H3,(H2,16,17,18);1H.
What are the key properties of 1-(2-tert-butylsulfinylethyl)-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
1-(2-tert-butylsulfinylethyl)-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide has a molecular weight of 463.43 g/mol, XLogP of 1.76, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfinylethyl)-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111832238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).