N'-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide

C15H23FIN3OS — CID 120661827

IUPACN'-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide
SMILESCSCc1cc(F)ccc1C/N=C(\N)N1CCOC(C)C1.I
InChIInChI=1S/C15H22FN3OS.HI/c1-11-9-19(5-6-20-11)15(17)18-8-12-3-4-14(16)7-13(12)10-21-2;/h3-4,7,11H,5-6,8-10H2,1-2H3,(H2,17,18);1H
InChIKeyZEIWZJFNTFEBTG-UHFFFAOYSA-N
MW439.34 g/mol
LogP2.84
Rot. Bonds4

About N'-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide

N'-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide (PubChem CID 120661827) has the molecular formula C15H23FIN3OS and a molecular weight of 439.34 g/mol. Its IUPAC name is N'-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide
PubChem CID120661827
Molecular FormulaC15H23FIN3OS
Molecular Weight439.34 g/mol
Exact Mass439.06
IUPAC NameN'-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide
SMILESCSCc1cc(F)ccc1C/N=C(\N)N1CCOC(C)C1.I
InChIInChI=1S/C15H22FN3OS.HI/c1-11-9-19(5-6-20-11)15(17)18-8-12-3-4-14(16)7-13(12)10-21-2;/h3-4,7,11H,5-6,8-10H2,1-2H3,(H2,17,18);1H
InChIKeyZEIWZJFNTFEBTG-UHFFFAOYSA-N
XLogP2.84
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 52.84
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'-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-2-methylmorpholine-4-carboximidamide
CID 120662286
2-methyl-N'-[(2-methylpyrazol-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 120661263
N'-[(2-bromo-5-fluorophenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111045773
N'-[(3-bromothiophen-2-yl)methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide
CID 120661477
N'-[(2,5-difluorophenyl)methyl]morpholine-4-carboximidamide
CID 111800968
2-methyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]morpholine-4-carboximidamide
CID 120661926
N'-[2-(3,5-difluorophenoxy)-2-methylpropyl]-2-methylmorpholine-4-carboximidamide;hydroiodide
CID 120973008
2-methyl-N'-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 120661129
2-methyl-N'-[(5-methylsulfonylthiophen-2-yl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 120662205
N'-(2-ethyl-2-methylsulfanylbutyl)-2-methylmorpholine-4-carboximidamide
CID 120661776
2-methyl-N'-[(4-methyl-1,3-thiazol-2-yl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 120661149
N'-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide
CID 120661423

Frequently Asked Questions

What is the IUPAC name of N'-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide (CID 120661827) is N'-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide is CSCc1cc(F)ccc1C/N=C(\N)N1CCOC(C)C1.I.
What is the InChIKey of N'-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide?
The InChIKey is ZEIWZJFNTFEBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3OS.HI/c1-11-9-19(5-6-20-11)15(17)18-8-12-3-4-14(16)7-13(12)10-21-2;/h3-4,7,11H,5-6,8-10H2,1-2H3,(H2,17,18);1H.
What are the key properties of N'-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide?
N'-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide has a molecular weight of 439.34 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 120661827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).