N,2-diethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide

C16H33IN4O2S2 — CID 109485383

IUPACN,2-diethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)N1CCSC(CC)C1.I
InChIInChI=1S/C16H32N4O2S2.HI/c1-4-15-13-19(10-11-23-15)16(17-5-2)18-12-14-6-8-20(9-7-14)24(3,21)22;/h14-15H,4-13H2,1-3H3,(H,17,18);1H
InChIKeyIWQFIBLGQRBWMO-UHFFFAOYSA-N
MW504.50 g/mol
LogP2.07
Rot. Bonds5

About N,2-diethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide

N,2-diethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109485383) has the molecular formula C16H33IN4O2S2 and a molecular weight of 504.50 g/mol. Its IUPAC name is N,2-diethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN,2-diethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109485383
Molecular FormulaC16H33IN4O2S2
Molecular Weight504.50 g/mol
Exact Mass504.11
IUPAC NameN,2-diethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)N1CCSC(CC)C1.I
InChIInChI=1S/C16H32N4O2S2.HI/c1-4-15-13-19(10-11-23-15)16(17-5-2)18-12-14-6-8-20(9-7-14)24(3,21)22;/h14-15H,4-13H2,1-3H3,(H,17,18);1H
InChIKeyIWQFIBLGQRBWMO-UHFFFAOYSA-N
XLogP2.07
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.50
LogP ≤ 52.07
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N,2-diethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109484967
(3R)-N-ethyl-3-hydroxy-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550055
N-ethyl-3-(2-methylpropyl)-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111734204
N,2-diethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]thiomorpholine-4-carboximidamide
CID 109487308
N,2-diethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]thiomorpholine-4-carboximidamide
CID 109485896
N,2-diethyl-N'-propylthiomorpholine-4-carboximidamide
CID 109486532
N'-[2-(cyclobutylmethylsulfamoyl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109486973
ethyl 4-[N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163098
N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111723105
N'-[2-(diethylsulfamoyl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide
CID 109484928
2-[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]-N-propylacetamide;hydroiodide
CID 109485909
N'-(2-butoxyethyl)-N,2-diethylthiomorpholine-4-carboximidamide
CID 109485608

Frequently Asked Questions

What is the IUPAC name of N,2-diethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N,2-diethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 109485383) is N,2-diethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N,2-diethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N,2-diethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide is CCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)N1CCSC(CC)C1.I.
What is the InChIKey of N,2-diethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is IWQFIBLGQRBWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O2S2.HI/c1-4-15-13-19(10-11-23-15)16(17-5-2)18-12-14-6-8-20(9-7-14)24(3,21)22;/h14-15H,4-13H2,1-3H3,(H,17,18);1H.
What are the key properties of N,2-diethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
N,2-diethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 504.50 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-diethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109485383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).