2-ethyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide

C14H31IN4O2S2 — CID 109486327

IUPAC2-ethyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCCCN(CC)S(C)(=O)=O)CCS1.I
InChIInChI=1S/C14H30N4O2S2.HI/c1-5-13-12-17(10-11-21-13)14(15-3)16-8-7-9-18(6-2)22(4,19)20;/h13H,5-12H2,1-4H3,(H,15,16);1H
InChIKeyJGPDGQJZCRENOO-UHFFFAOYSA-N
MW478.47 g/mol
LogP1.68
Rot. Bonds7

About 2-ethyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide

2-ethyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109486327) has the molecular formula C14H31IN4O2S2 and a molecular weight of 478.47 g/mol. Its IUPAC name is 2-ethyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound Name2-ethyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109486327
Molecular FormulaC14H31IN4O2S2
Molecular Weight478.47 g/mol
Exact Mass478.09
IUPAC Name2-ethyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCCCN(CC)S(C)(=O)=O)CCS1.I
InChIInChI=1S/C14H30N4O2S2.HI/c1-5-13-12-17(10-11-21-13)14(15-3)16-8-7-9-18(6-2)22(4,19)20;/h13H,5-12H2,1-4H3,(H,15,16);1H
InChIKeyJGPDGQJZCRENOO-UHFFFAOYSA-N
XLogP1.68
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 51.68
H-Bond Donors ≤ 51
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

2-ethyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylthiomorpholine-4-carboximidamide
CID 109486328
N-[3-[ethyl(methylsulfonyl)amino]propyl]-N',3,5-trimethylpiperidine-1-carboximidamide
CID 111154674
2-ethyl-N-(3-fluoropropyl)-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487037
2-ethyl-N'-methyl-N-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109484695
2-ethyl-N-[2-[ethyl(propan-2-yl)amino]ethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109486575
2-ethyl-N-[2-[ethyl(propyl)amino]ethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109485723
2-ethyl-N-(3-methoxypropyl)-N'-methylthiomorpholine-4-carboximidamide
CID 109486222
2-ethyl-N-[3-[2-methoxyethyl(methyl)amino]propyl]-N'-methylthiomorpholine-4-carboximidamide
CID 109487184
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109484755
2-ethyl-N'-methyl-N-(2-methyl-2-methylsulfonylpropyl)thiomorpholine-4-carboximidamide
CID 109485352
2-ethyl-N-[3-(2-methoxyethoxy)propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109485939
methyl 1-[N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254572

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of 2-ethyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide (CID 109486327) is 2-ethyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for 2-ethyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for 2-ethyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide is CCC1CN(/C(=N/C)NCCCN(CC)S(C)(=O)=O)CCS1.I.
What is the InChIKey of 2-ethyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is JGPDGQJZCRENOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O2S2.HI/c1-5-13-12-17(10-11-21-13)14(15-3)16-8-7-9-18(6-2)22(4,19)20;/h13H,5-12H2,1-4H3,(H,15,16);1H.
What are the key properties of 2-ethyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
2-ethyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 478.47 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109486327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).