N,2-diethyl-N'-[2-(pyridin-3-ylsulfonylamino)ethyl]thiomorpholine-4-carboximidamide

C16H27N5O2S2 — CID 109487050

IUPACN,2-diethyl-N'-[2-(pyridin-3-ylsulfonylamino)ethyl]thiomorpholine-4-carboximidamide
SMILESCCN/C(=N\CCNS(=O)(=O)c1cccnc1)N1CCSC(CC)C1
InChIInChI=1S/C16H27N5O2S2/c1-3-14-13-21(10-11-24-14)16(18-4-2)19-8-9-20-25(22,23)15-6-5-7-17-12-15/h5-7,12,14,20H,3-4,8-11,13H2,1-2H3,(H,18,19)
InChIKeyDGBSZGOHBSGITA-UHFFFAOYSA-N
MW385.56 g/mol
LogP1.15
Rot. Bonds7

About N,2-diethyl-N'-[2-(pyridin-3-ylsulfonylamino)ethyl]thiomorpholine-4-carboximidamide

N,2-diethyl-N'-[2-(pyridin-3-ylsulfonylamino)ethyl]thiomorpholine-4-carboximidamide (PubChem CID 109487050) has the molecular formula C16H27N5O2S2 and a molecular weight of 385.56 g/mol. Its IUPAC name is N,2-diethyl-N'-[2-(pyridin-3-ylsulfonylamino)ethyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN,2-diethyl-N'-[2-(pyridin-3-ylsulfonylamino)ethyl]thiomorpholine-4-carboximidamide
PubChem CID109487050
Molecular FormulaC16H27N5O2S2
Molecular Weight385.56 g/mol
Exact Mass385.16
IUPAC NameN,2-diethyl-N'-[2-(pyridin-3-ylsulfonylamino)ethyl]thiomorpholine-4-carboximidamide
SMILESCCN/C(=N\CCNS(=O)(=O)c1cccnc1)N1CCSC(CC)C1
InChIInChI=1S/C16H27N5O2S2/c1-3-14-13-21(10-11-24-14)16(18-4-2)19-8-9-20-25(22,23)15-6-5-7-17-12-15/h5-7,12,14,20H,3-4,8-11,13H2,1-2H3,(H,18,19)
InChIKeyDGBSZGOHBSGITA-UHFFFAOYSA-N
XLogP1.15
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

N'-[2-(benzenesulfonamido)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109485044
2-ethyl-N'-methyl-N-[2-(pyridin-3-ylsulfonylamino)ethyl]thiomorpholine-4-carboximidamide
CID 109486106
N-ethyl-2,2-dimethyl-N'-[2-(pyridin-3-ylsulfonylamino)ethyl]thiomorpholine-4-carboximidamide
CID 109489805
N,2-diethyl-N'-[2-[(3-nitrophenyl)sulfonylamino]ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485815
N,2-diethyl-N'-(3-methyl-2-pyridin-3-ylbutyl)thiomorpholine-4-carboximidamide
CID 109485728
N,2-diethyl-N'-propylthiomorpholine-4-carboximidamide
CID 109486532
N-[2-[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]ethyl]-3-methylbenzamide
CID 109487248
N'-[2-(diethylsulfamoyl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide
CID 109484928
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 109485415
N-[2-(benzenesulfonyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
CID 109486236
N'-benzyl-N,2-diethylthiomorpholine-4-carboximidamide
CID 109486214
N'-[2-(2,6-dioxopiperidin-1-yl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide
CID 109485266

Frequently Asked Questions

What is the IUPAC name of N,2-diethyl-N'-[2-(pyridin-3-ylsulfonylamino)ethyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N,2-diethyl-N'-[2-(pyridin-3-ylsulfonylamino)ethyl]thiomorpholine-4-carboximidamide (CID 109487050) is N,2-diethyl-N'-[2-(pyridin-3-ylsulfonylamino)ethyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N,2-diethyl-N'-[2-(pyridin-3-ylsulfonylamino)ethyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N,2-diethyl-N'-[2-(pyridin-3-ylsulfonylamino)ethyl]thiomorpholine-4-carboximidamide is CCN/C(=N\CCNS(=O)(=O)c1cccnc1)N1CCSC(CC)C1.
What is the InChIKey of N,2-diethyl-N'-[2-(pyridin-3-ylsulfonylamino)ethyl]thiomorpholine-4-carboximidamide?
The InChIKey is DGBSZGOHBSGITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2S2/c1-3-14-13-21(10-11-24-14)16(18-4-2)19-8-9-20-25(22,23)15-6-5-7-17-12-15/h5-7,12,14,20H,3-4,8-11,13H2,1-2H3,(H,18,19).
What are the key properties of N,2-diethyl-N'-[2-(pyridin-3-ylsulfonylamino)ethyl]thiomorpholine-4-carboximidamide?
N,2-diethyl-N'-[2-(pyridin-3-ylsulfonylamino)ethyl]thiomorpholine-4-carboximidamide has a molecular weight of 385.56 g/mol, XLogP of 1.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-diethyl-N'-[2-(pyridin-3-ylsulfonylamino)ethyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 109487050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).