N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide

C18H27FIN3O2S — CID 109487946

IUPACN-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(/NCCc1cc(F)cc2c1OCOC2)N1CCSC(C)(C)C1.I
InChIInChI=1S/C18H26FN3O2S.HI/c1-18(2)11-22(6-7-25-18)17(20-3)21-5-4-13-8-15(19)9-14-10-23-12-24-16(13)14;/h8-9H,4-7,10-12H2,1-3H3,(H,20,21);1H
InChIKeyVIUWPMDKQOUAEW-UHFFFAOYSA-N
MW495.40 g/mol
LogP3.26
Rot. Bonds3

About N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide

N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109487946) has the molecular formula C18H27FIN3O2S and a molecular weight of 495.40 g/mol. Its IUPAC name is N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109487946
Molecular FormulaC18H27FIN3O2S
Molecular Weight495.40 g/mol
Exact Mass495.09
IUPAC NameN-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(/NCCc1cc(F)cc2c1OCOC2)N1CCSC(C)(C)C1.I
InChIInChI=1S/C18H26FN3O2S.HI/c1-18(2)11-22(6-7-25-18)17(20-3)21-5-4-13-8-15(19)9-14-10-23-12-24-16(13)14;/h8-9H,4-7,10-12H2,1-3H3,(H,20,21);1H
InChIKeyVIUWPMDKQOUAEW-UHFFFAOYSA-N
XLogP3.26
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.40
LogP ≤ 53.26
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-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733776
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111165703
4-ethoxy-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111960224
ethyl 4-[N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164249
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734872
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263512
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728512
4-(2-chlorophenyl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111177724
N-[2-(4-fluorophenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109487457
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263513
4-(3-chlorophenyl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111186718
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111746380

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide (CID 109487946) is N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide is C/N=C(/NCCc1cc(F)cc2c1OCOC2)N1CCSC(C)(C)C1.I.
What is the InChIKey of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is VIUWPMDKQOUAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O2S.HI/c1-18(2)11-22(6-7-25-18)17(20-3)21-5-4-13-8-15(19)9-14-10-23-12-24-16(13)14;/h8-9H,4-7,10-12H2,1-3H3,(H,20,21);1H.
What are the key properties of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide?
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 495.40 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109487946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).