N-[2-(2,5-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide

C16H24F2IN3S — CID 109486079

IUPACN-[2-(2,5-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCCc2cc(F)ccc2F)CCS1.I
InChIInChI=1S/C16H23F2N3S.HI/c1-3-14-11-21(8-9-22-14)16(19-2)20-7-6-12-10-13(17)4-5-15(12)18;/h4-5,10,14H,3,6-9,11H2,1-2H3,(H,19,20);1H
InChIKeyQVOCEDBLLZEVMA-UHFFFAOYSA-N
MW455.36 g/mol
LogP3.53
Rot. Bonds4

About N-[2-(2,5-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide

N-[2-(2,5-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109486079) has the molecular formula C16H24F2IN3S and a molecular weight of 455.36 g/mol. Its IUPAC name is N-[2-(2,5-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(2,5-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109486079
Molecular FormulaC16H24F2IN3S
Molecular Weight455.36 g/mol
Exact Mass455.07
IUPAC NameN-[2-(2,5-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCCc2cc(F)ccc2F)CCS1.I
InChIInChI=1S/C16H23F2N3S.HI/c1-3-14-11-21(8-9-22-14)16(19-2)20-7-6-12-10-13(17)4-5-15(12)18;/h4-5,10,14H,3,6-9,11H2,1-2H3,(H,19,20);1H
InChIKeyQVOCEDBLLZEVMA-UHFFFAOYSA-N
XLogP3.53
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 53.53
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 109485082
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
2-ethyl-N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109484871
2-ethyl-N'-methyl-N-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109484695
2-ethyl-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]thiomorpholine-4-carboximidamide
CID 109486754
2-ethyl-N-[2-(furan-2-yl)ethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109485905
2-ethyl-N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide
CID 109484890
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
CID 109487206
2-ethyl-N'-methyl-N-[2-(2,4,6-trimethoxyphenyl)ethyl]thiomorpholine-4-carboximidamide
CID 109487314
2-ethyl-N-(3-fluoropropyl)-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487037
N-[2-(5-bromofuran-2-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
CID 109485362

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(2,5-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide (CID 109486079) is N-[2-(2,5-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(2,5-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(2,5-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide is CCC1CN(/C(=N/C)NCCc2cc(F)ccc2F)CCS1.I.
What is the InChIKey of N-[2-(2,5-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is QVOCEDBLLZEVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3S.HI/c1-3-14-11-21(8-9-22-14)16(19-2)20-7-6-12-10-13(17)4-5-15(12)18;/h4-5,10,14H,3,6-9,11H2,1-2H3,(H,19,20);1H.
What are the key properties of N-[2-(2,5-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
N-[2-(2,5-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 455.36 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109486079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).