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

C16H24FN3OS — CID 109486412

IUPAC2-ethyl-N-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-N'-methylthiomorpholine-4-carboximidamide
SMILESCCC1CN(/C(=N\C)NCc2ccc(F)c(CO)c2)CCS1
InChIInChI=1S/C16H24FN3OS/c1-3-14-10-20(6-7-22-14)16(18-2)19-9-12-4-5-15(17)13(8-12)11-21/h4-5,8,14,21H,3,6-7,9-11H2,1-2H3,(H,18,19)
InChIKeyNUJBFWXIDDJVQE-UHFFFAOYSA-N
MW325.45 g/mol
LogP2.22
Rot. Bonds4

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

2-ethyl-N-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-N'-methylthiomorpholine-4-carboximidamide (PubChem CID 109486412) has the molecular formula C16H24FN3OS and a molecular weight of 325.45 g/mol. Its IUPAC name is 2-ethyl-N-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-N'-methylthiomorpholine-4-carboximidamide.

Molecular Properties

Compound Name2-ethyl-N-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-N'-methylthiomorpholine-4-carboximidamide
PubChem CID109486412
Molecular FormulaC16H24FN3OS
Molecular Weight325.45 g/mol
Exact Mass325.16
IUPAC Name2-ethyl-N-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-N'-methylthiomorpholine-4-carboximidamide
SMILESCCC1CN(/C(=N\C)NCc2ccc(F)c(CO)c2)CCS1
InChIInChI=1S/C16H24FN3OS/c1-3-14-10-20(6-7-22-14)16(18-2)19-9-12-4-5-15(17)13(8-12)11-21/h4-5,8,14,21H,3,6-7,9-11H2,1-2H3,(H,18,19)
InChIKeyNUJBFWXIDDJVQE-UHFFFAOYSA-N
XLogP2.22
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 52.22
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-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487275
2-ethyl-N'-methyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109487155
N-[2-(2,5-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109486079
N-[[4-(ethoxymethyl)phenyl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
CID 109485784
2-ethyl-N'-methyl-N-(thiophen-3-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109486137
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109486185
N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
CID 109484898
2-ethyl-N'-methyl-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109486040
N,2-diethyl-N'-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109486077
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 109485082
2-ethyl-N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109486115
2-ethyl-N-(isoquinolin-1-ylmethyl)-N'-methylthiomorpholine-4-carboximidamide
CID 109486484

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-N'-methylthiomorpholine-4-carboximidamide?
The IUPAC name of 2-ethyl-N-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-N'-methylthiomorpholine-4-carboximidamide (CID 109486412) is 2-ethyl-N-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-N'-methylthiomorpholine-4-carboximidamide.
What is the SMILES notation for 2-ethyl-N-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-N'-methylthiomorpholine-4-carboximidamide?
The canonical SMILES for 2-ethyl-N-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-N'-methylthiomorpholine-4-carboximidamide is CCC1CN(/C(=N\C)NCc2ccc(F)c(CO)c2)CCS1.
What is the InChIKey of 2-ethyl-N-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-N'-methylthiomorpholine-4-carboximidamide?
The InChIKey is NUJBFWXIDDJVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3OS/c1-3-14-10-20(6-7-22-14)16(18-2)19-9-12-4-5-15(17)13(8-12)11-21/h4-5,8,14,21H,3,6-7,9-11H2,1-2H3,(H,18,19).
What are the key properties of 2-ethyl-N-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-N'-methylthiomorpholine-4-carboximidamide?
2-ethyl-N-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-N'-methylthiomorpholine-4-carboximidamide has a molecular weight of 325.45 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-N'-methylthiomorpholine-4-carboximidamide is sourced from PubChem (CID 109486412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).