1-ethyl-2-(2-methylpropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide

C13H29IN4O2S2 — CID 111833200

IUPAC1-ethyl-2-(2-methylpropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)C)NCCS(=O)(=O)N1CCSCC1.I
InChIInChI=1S/C13H28N4O2S2.HI/c1-4-14-13(16-11-12(2)3)15-5-10-21(18,19)17-6-8-20-9-7-17;/h12H,4-11H2,1-3H3,(H2,14,15,16);1H
InChIKeySDEZKMIHHNLVKO-UHFFFAOYSA-N
MW464.44 g/mol
LogP1.19
Rot. Bonds7

About 1-ethyl-2-(2-methylpropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide

1-ethyl-2-(2-methylpropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide (PubChem CID 111833200) has the molecular formula C13H29IN4O2S2 and a molecular weight of 464.44 g/mol. Its IUPAC name is 1-ethyl-2-(2-methylpropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-methylpropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
PubChem CID111833200
Molecular FormulaC13H29IN4O2S2
Molecular Weight464.44 g/mol
Exact Mass464.08
IUPAC Name1-ethyl-2-(2-methylpropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)C)NCCS(=O)(=O)N1CCSCC1.I
InChIInChI=1S/C13H28N4O2S2.HI/c1-4-14-13(16-11-12(2)3)15-5-10-21(18,19)17-6-8-20-9-7-17;/h12H,4-11H2,1-3H3,(H2,14,15,16);1H
InChIKeySDEZKMIHHNLVKO-UHFFFAOYSA-N
XLogP1.19
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-2-(2-methylpropyl)-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111178595
1-ethyl-3-propan-2-yl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833112
1-ethyl-3-(2-ethylsulfonylethyl)-2-(2-methylpropyl)guanidine
CID 111178742
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833125
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833378
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833371
1-ethyl-3-(5-methylhexan-2-yl)-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833255
1-ethyl-2-(3-phenoxypropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833654
1-ethyl-3-prop-2-enyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 136926198
1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833531
1-ethyl-2-(3-phenoxypropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833655
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 109418666

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methylpropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-methylpropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide (CID 111833200) is 1-ethyl-2-(2-methylpropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-methylpropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-methylpropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide is CCN/C(=N\CC(C)C)NCCS(=O)(=O)N1CCSCC1.I.
What is the InChIKey of 1-ethyl-2-(2-methylpropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
The InChIKey is SDEZKMIHHNLVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O2S2.HI/c1-4-14-13(16-11-12(2)3)15-5-10-21(18,19)17-6-8-20-9-7-17;/h12H,4-11H2,1-3H3,(H2,14,15,16);1H.
What are the key properties of 1-ethyl-2-(2-methylpropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
1-ethyl-2-(2-methylpropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide has a molecular weight of 464.44 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methylpropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111833200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).