N-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide

C17H26FN3OS — CID 109490077

IUPACN-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide
SMILESCCN/C(=N\Cc1ccc(F)c(CO)c1)N1CCSC(C)(C)C1
InChIInChI=1S/C17H26FN3OS/c1-4-19-16(21-7-8-23-17(2,3)12-21)20-10-13-5-6-15(18)14(9-13)11-22/h5-6,9,22H,4,7-8,10-12H2,1-3H3,(H,19,20)
InChIKeyOZQVIIRPHZMDAS-UHFFFAOYSA-N
MW339.48 g/mol
LogP2.61
Rot. Bonds4

About N-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide

N-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide (PubChem CID 109490077) has the molecular formula C17H26FN3OS and a molecular weight of 339.48 g/mol. Its IUPAC name is N-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide
PubChem CID109490077
Molecular FormulaC17H26FN3OS
Molecular Weight339.48 g/mol
Exact Mass339.18
IUPAC NameN-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide
SMILESCCN/C(=N\Cc1ccc(F)c(CO)c1)N1CCSC(C)(C)C1
InChIInChI=1S/C17H26FN3OS/c1-4-19-16(21-7-8-23-17(2,3)12-21)20-10-13-5-6-15(18)14(9-13)11-22/h5-6,9,22H,4,7-8,10-12H2,1-3H3,(H,19,20)
InChIKeyOZQVIIRPHZMDAS-UHFFFAOYSA-N
XLogP2.61
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-N'-[(4-methoxyphenyl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489284
N'-[(4-cyanophenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488761
N-ethyl-N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109489961
N-ethyl-2,2-dimethyl-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109487875
methyl 5-[[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 109489588
N'-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109489523
N'-[[2-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109487535
N-[3-[[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 109488752
N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109489427
N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109489867
N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489426
N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109488584

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide?
The IUPAC name of N-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide (CID 109490077) is N-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide?
The canonical SMILES for N-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide is CCN/C(=N\Cc1ccc(F)c(CO)c1)N1CCSC(C)(C)C1.
What is the InChIKey of N-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide?
The InChIKey is OZQVIIRPHZMDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3OS/c1-4-19-16(21-7-8-23-17(2,3)12-21)20-10-13-5-6-15(18)14(9-13)11-22/h5-6,9,22H,4,7-8,10-12H2,1-3H3,(H,19,20).
What are the key properties of N-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide?
N-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide has a molecular weight of 339.48 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide is sourced from PubChem (CID 109490077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).