N,2-diethyl-N'-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide

C18H29FIN3OS — CID 109486077

IUPACN,2-diethyl-N'-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)c(COC)c1)N1CCSC(CC)C1.I
InChIInChI=1S/C18H28FN3OS.HI/c1-4-16-12-22(8-9-24-16)18(20-5-2)21-11-14-6-7-17(19)15(10-14)13-23-3;/h6-7,10,16H,4-5,8-9,11-13H2,1-3H3,(H,20,21);1H
InChIKeyDXKDFLXMANMMQA-UHFFFAOYSA-N
MW481.42 g/mol
LogP3.88
Rot. Bonds6

About N,2-diethyl-N'-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide

N,2-diethyl-N'-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109486077) has the molecular formula C18H29FIN3OS and a molecular weight of 481.42 g/mol. Its IUPAC name is N,2-diethyl-N'-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN,2-diethyl-N'-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109486077
Molecular FormulaC18H29FIN3OS
Molecular Weight481.42 g/mol
Exact Mass481.11
IUPAC NameN,2-diethyl-N'-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)c(COC)c1)N1CCSC(CC)C1.I
InChIInChI=1S/C18H28FN3OS.HI/c1-4-16-12-22(8-9-24-16)18(20-5-2)21-11-14-6-7-17(19)15(10-14)13-23-3;/h6-7,10,16H,4-5,8-9,11-13H2,1-3H3,(H,20,21);1H
InChIKeyDXKDFLXMANMMQA-UHFFFAOYSA-N
XLogP3.88
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'-[[4-(2-methoxyethoxy)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109487128
N'-benzyl-N,2-diethylthiomorpholine-4-carboximidamide
CID 109486214
4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]benzamide;hydroiodide
CID 109485533
N'-[(2-ethoxy-4-pyridinyl)methyl]-N,2-diethylthiomorpholine-4-carboximidamide
CID 109485396
N'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide
CID 109486056
N-[4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 109486289
2-ethyl-N-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-N'-methylthiomorpholine-4-carboximidamide
CID 109486412
N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487275
N,2-diethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485249
N,2-diethyl-N'-[(4-morpholin-4-ylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 109484666
N,2-diethyl-N'-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109486433
1,3-diethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111108952

Frequently Asked Questions

What is the IUPAC name of N,2-diethyl-N'-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N,2-diethyl-N'-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 109486077) is N,2-diethyl-N'-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N,2-diethyl-N'-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N,2-diethyl-N'-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(F)c(COC)c1)N1CCSC(CC)C1.I.
What is the InChIKey of N,2-diethyl-N'-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is DXKDFLXMANMMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3OS.HI/c1-4-16-12-22(8-9-24-16)18(20-5-2)21-11-14-6-7-17(19)15(10-14)13-23-3;/h6-7,10,16H,4-5,8-9,11-13H2,1-3H3,(H,20,21);1H.
What are the key properties of N,2-diethyl-N'-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
N,2-diethyl-N'-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 481.42 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-diethyl-N'-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109486077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).