2-ethyl-N'-methyl-N-(2-methyl-2-methylsulfonylpropyl)thiomorpholine-4-carboximidamide

C13H27N3O2S2 — CID 109485352

IUPAC2-ethyl-N'-methyl-N-(2-methyl-2-methylsulfonylpropyl)thiomorpholine-4-carboximidamide
SMILESCCC1CN(/C(=N/C)NCC(C)(C)S(C)(=O)=O)CCS1
InChIInChI=1S/C13H27N3O2S2/c1-6-11-9-16(7-8-19-11)12(14-4)15-10-13(2,3)20(5,17)18/h11H,6-10H2,1-5H3,(H,14,15)
InChIKeyQPCZRVGGKQPTNK-UHFFFAOYSA-N
MW321.51 g/mol
LogP1.21
Rot. Bonds4

About 2-ethyl-N'-methyl-N-(2-methyl-2-methylsulfonylpropyl)thiomorpholine-4-carboximidamide

2-ethyl-N'-methyl-N-(2-methyl-2-methylsulfonylpropyl)thiomorpholine-4-carboximidamide (PubChem CID 109485352) has the molecular formula C13H27N3O2S2 and a molecular weight of 321.51 g/mol. Its IUPAC name is 2-ethyl-N'-methyl-N-(2-methyl-2-methylsulfonylpropyl)thiomorpholine-4-carboximidamide.

Molecular Properties

Compound Name2-ethyl-N'-methyl-N-(2-methyl-2-methylsulfonylpropyl)thiomorpholine-4-carboximidamide
PubChem CID109485352
Molecular FormulaC13H27N3O2S2
Molecular Weight321.51 g/mol
Exact Mass321.15
IUPAC Name2-ethyl-N'-methyl-N-(2-methyl-2-methylsulfonylpropyl)thiomorpholine-4-carboximidamide
SMILESCCC1CN(/C(=N/C)NCC(C)(C)S(C)(=O)=O)CCS1
InChIInChI=1S/C13H27N3O2S2/c1-6-11-9-16(7-8-19-11)12(14-4)15-10-13(2,3)20(5,17)18/h11H,6-10H2,1-5H3,(H,14,15)
InChIKeyQPCZRVGGKQPTNK-UHFFFAOYSA-N
XLogP1.21
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-ethyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylthiomorpholine-4-carboximidamide
CID 109486328
2-ethyl-N'-methyl-N-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109484695
2-ethyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109486327
2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-propylacetamide
CID 109485155
tert-butyl N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109486935
2-ethyl-N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)thiomorpholine-4-carboximidamide
CID 109485302
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide
CID 109484756
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109484755
2-ethyl-N-(3-fluoropropyl)-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487037
2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 109485259
N-[2-(benzenesulfonyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
CID 109486236
2-ethyl-N-(3-methoxypropyl)-N'-methylthiomorpholine-4-carboximidamide
CID 109486222

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N'-methyl-N-(2-methyl-2-methylsulfonylpropyl)thiomorpholine-4-carboximidamide?
The IUPAC name of 2-ethyl-N'-methyl-N-(2-methyl-2-methylsulfonylpropyl)thiomorpholine-4-carboximidamide (CID 109485352) is 2-ethyl-N'-methyl-N-(2-methyl-2-methylsulfonylpropyl)thiomorpholine-4-carboximidamide.
What is the SMILES notation for 2-ethyl-N'-methyl-N-(2-methyl-2-methylsulfonylpropyl)thiomorpholine-4-carboximidamide?
The canonical SMILES for 2-ethyl-N'-methyl-N-(2-methyl-2-methylsulfonylpropyl)thiomorpholine-4-carboximidamide is CCC1CN(/C(=N/C)NCC(C)(C)S(C)(=O)=O)CCS1.
What is the InChIKey of 2-ethyl-N'-methyl-N-(2-methyl-2-methylsulfonylpropyl)thiomorpholine-4-carboximidamide?
The InChIKey is QPCZRVGGKQPTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2S2/c1-6-11-9-16(7-8-19-11)12(14-4)15-10-13(2,3)20(5,17)18/h11H,6-10H2,1-5H3,(H,14,15).
What are the key properties of 2-ethyl-N'-methyl-N-(2-methyl-2-methylsulfonylpropyl)thiomorpholine-4-carboximidamide?
2-ethyl-N'-methyl-N-(2-methyl-2-methylsulfonylpropyl)thiomorpholine-4-carboximidamide has a molecular weight of 321.51 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N'-methyl-N-(2-methyl-2-methylsulfonylpropyl)thiomorpholine-4-carboximidamide is sourced from PubChem (CID 109485352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).