1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine

C16H33N5O2S2 — CID 111833371

IUPAC1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
SMILESCCN/C(=N\CC1CCCN1CC)NCCS(=O)(=O)N1CCSCC1
InChIInChI=1S/C16H33N5O2S2/c1-3-17-16(19-14-15-6-5-8-20(15)4-2)18-7-13-25(22,23)21-9-11-24-12-10-21/h15H,3-14H2,1-2H3,(H2,17,18,19)
InChIKeyXKULYGMKJNOMOK-UHFFFAOYSA-N
MW391.61 g/mol
LogP0.40
Rot. Bonds8

About 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine

1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine (PubChem CID 111833371) has the molecular formula C16H33N5O2S2 and a molecular weight of 391.61 g/mol. Its IUPAC name is 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
PubChem CID111833371
Molecular FormulaC16H33N5O2S2
Molecular Weight391.61 g/mol
Exact Mass391.21
IUPAC Name1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
SMILESCCN/C(=N\CC1CCCN1CC)NCCS(=O)(=O)N1CCSCC1
InChIInChI=1S/C16H33N5O2S2/c1-3-17-16(19-14-15-6-5-8-20(15)4-2)18-7-13-25(22,23)21-9-11-24-12-10-21/h15H,3-14H2,1-2H3,(H2,17,18,19)
InChIKeyXKULYGMKJNOMOK-UHFFFAOYSA-N
XLogP0.40
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.61
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111263070
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111513673
1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833531
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111261564
1-ethyl-2-(2-methylpropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833200
1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111262673
3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111262190
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833125
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 111837271
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111261264
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111063441
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111260851

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine (CID 111833371) is 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine is CCN/C(=N\CC1CCCN1CC)NCCS(=O)(=O)N1CCSCC1.
What is the InChIKey of 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine?
The InChIKey is XKULYGMKJNOMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N5O2S2/c1-3-17-16(19-14-15-6-5-8-20(15)4-2)18-7-13-25(22,23)21-9-11-24-12-10-21/h15H,3-14H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine?
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine has a molecular weight of 391.61 g/mol, XLogP of 0.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine is sourced from PubChem (CID 111833371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).