N'-benzyl-N,2-diethylthiomorpholine-4-carboximidamide

C16H25N3S — CID 109486214

IUPACN'-benzyl-N,2-diethylthiomorpholine-4-carboximidamide
SMILESCCN/C(=N\Cc1ccccc1)N1CCSC(CC)C1
InChIInChI=1S/C16H25N3S/c1-3-15-13-19(10-11-20-15)16(17-4-2)18-12-14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,17,18)
InChIKeyNJZKIPQEBRGVLA-UHFFFAOYSA-N
MW291.46 g/mol
LogP2.98
Rot. Bonds4

About N'-benzyl-N,2-diethylthiomorpholine-4-carboximidamide

N'-benzyl-N,2-diethylthiomorpholine-4-carboximidamide (PubChem CID 109486214) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is N'-benzyl-N,2-diethylthiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-benzyl-N,2-diethylthiomorpholine-4-carboximidamide
PubChem CID109486214
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC NameN'-benzyl-N,2-diethylthiomorpholine-4-carboximidamide
SMILESCCN/C(=N\Cc1ccccc1)N1CCSC(CC)C1
InChIInChI=1S/C16H25N3S/c1-3-15-13-19(10-11-20-15)16(17-4-2)18-12-14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,17,18)
InChIKeyNJZKIPQEBRGVLA-UHFFFAOYSA-N
XLogP2.98
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

N'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide
CID 109486056
N,2-diethyl-N'-(2-hydroxy-3-phenylpropyl)thiomorpholine-4-carboximidamide
CID 109485916
N,2-diethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485249
N,2-diethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485829
N,2-diethyl-N'-(thiophen-2-ylmethyl)thiomorpholine-4-carboximidamide
CID 109485860
4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]benzamide;hydroiodide
CID 109485533
N,2-diethyl-N'-[(4-morpholin-4-ylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 109484666
N'-[[2-[(dimethylamino)methyl]phenyl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide
CID 109484776
N,2-diethyl-N'-[[4-(2-methoxyethoxy)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109487128
N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide
CID 109484608
N,2-diethyl-N'-(furan-2-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109486841
N-[4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 109486289

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N,2-diethylthiomorpholine-4-carboximidamide?
The IUPAC name of N'-benzyl-N,2-diethylthiomorpholine-4-carboximidamide (CID 109486214) is N'-benzyl-N,2-diethylthiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-benzyl-N,2-diethylthiomorpholine-4-carboximidamide?
The canonical SMILES for N'-benzyl-N,2-diethylthiomorpholine-4-carboximidamide is CCN/C(=N\Cc1ccccc1)N1CCSC(CC)C1.
What is the InChIKey of N'-benzyl-N,2-diethylthiomorpholine-4-carboximidamide?
The InChIKey is NJZKIPQEBRGVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-3-15-13-19(10-11-20-15)16(17-4-2)18-12-14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,17,18).
What are the key properties of N'-benzyl-N,2-diethylthiomorpholine-4-carboximidamide?
N'-benzyl-N,2-diethylthiomorpholine-4-carboximidamide has a molecular weight of 291.46 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N,2-diethylthiomorpholine-4-carboximidamide is sourced from PubChem (CID 109486214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).