2-ethyl-N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide

C19H27FIN5S — CID 109484871

IUPAC2-ethyl-N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCCc2ccn(-c3ccc(F)cc3)n2)CCS1.I
InChIInChI=1S/C19H26FN5S.HI/c1-3-18-14-24(12-13-26-18)19(21-2)22-10-8-16-9-11-25(23-16)17-6-4-15(20)5-7-17;/h4-7,9,11,18H,3,8,10,12-14H2,1-2H3,(H,21,22);1H
InChIKeyLCMYAWWGFOJILP-UHFFFAOYSA-N
MW503.43 g/mol
LogP3.57
Rot. Bonds5

About 2-ethyl-N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide

2-ethyl-N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109484871) has the molecular formula C19H27FIN5S and a molecular weight of 503.43 g/mol. Its IUPAC name is 2-ethyl-N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound Name2-ethyl-N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109484871
Molecular FormulaC19H27FIN5S
Molecular Weight503.43 g/mol
Exact Mass503.10
IUPAC Name2-ethyl-N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCCc2ccn(-c3ccc(F)cc3)n2)CCS1.I
InChIInChI=1S/C19H26FN5S.HI/c1-3-18-14-24(12-13-26-18)19(21-2)22-10-8-16-9-11-25(23-16)17-6-4-15(20)5-7-17;/h4-7,9,11,18H,3,8,10,12-14H2,1-2H3,(H,21,22);1H
InChIKeyLCMYAWWGFOJILP-UHFFFAOYSA-N
XLogP3.57
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,5-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109486079
methyl 1-[N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111513475
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 109485082
1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512857
N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111512749
2-ethyl-N'-methyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485733
1-cyclopentyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methylguanidine;hydroiodide
CID 111495773
2-ethyl-N'-methyl-N-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109484695
1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111494869
N-[2-(5-bromofuran-2-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
CID 109485362
2-ethyl-N-[2-(furan-2-yl)ethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109485905
2-ethyl-N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]thiomorpholine-4-carboximidamide
CID 109485458

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of 2-ethyl-N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide (CID 109484871) is 2-ethyl-N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for 2-ethyl-N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for 2-ethyl-N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide is CCC1CN(/C(=N/C)NCCc2ccn(-c3ccc(F)cc3)n2)CCS1.I.
What is the InChIKey of 2-ethyl-N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is LCMYAWWGFOJILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5S.HI/c1-3-18-14-24(12-13-26-18)19(21-2)22-10-8-16-9-11-25(23-16)17-6-4-15(20)5-7-17;/h4-7,9,11,18H,3,8,10,12-14H2,1-2H3,(H,21,22);1H.
What are the key properties of 2-ethyl-N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
2-ethyl-N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 503.43 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109484871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).