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

C14H19FIN3O2S — CID 119121394

IUPACN'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESI.N/C(=N\Cc1cc(F)cc2c1OCOC2)N1CCSCC1
InChIInChI=1S/C14H18FN3O2S.HI/c15-12-5-10(13-11(6-12)8-19-9-20-13)7-17-14(16)18-1-3-21-4-2-18;/h5-6H,1-4,7-9H2,(H2,16,17);1H
InChIKeyPTQHDCFZWMRKGM-UHFFFAOYSA-N
MW439.29 g/mol
LogP2.17
Rot. Bonds2

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

N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 119121394) has the molecular formula C14H19FIN3O2S and a molecular weight of 439.29 g/mol. Its IUPAC name is N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID119121394
Molecular FormulaC14H19FIN3O2S
Molecular Weight439.29 g/mol
Exact Mass439.02
IUPAC NameN'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESI.N/C(=N\Cc1cc(F)cc2c1OCOC2)N1CCSCC1
InChIInChI=1S/C14H18FN3O2S.HI/c15-12-5-10(13-11(6-12)8-19-9-20-13)7-17-14(16)18-1-3-21-4-2-18;/h5-6H,1-4,7-9H2,(H2,16,17);1H
InChIKeyPTQHDCFZWMRKGM-UHFFFAOYSA-N
XLogP2.17
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.29
LogP ≤ 52.17
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'-[(2,5-difluorophenyl)methyl]thiomorpholine-4-carboximidamide
CID 111801004
N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111069998
4-(4-chlorophenyl)-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]piperazine-1-carboximidamide
CID 111069990
1-(cyclobutylmethyl)-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide
CID 119121390
(6-fluoro-4H-1,3-benzodioxin-8-yl)methanol
CID 2779909
N-ethyl-N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 119130063
2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide
CID 119163658
1-(1-cyclopropylpyrrolidin-3-yl)-3-ethyl-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide
CID 119150322
N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956609
N-ethyl-N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 119142782
N'-[(2-ethylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111817688
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487946

Frequently Asked Questions

What is the IUPAC name of N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 119121394) is N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide is I.N/C(=N\Cc1cc(F)cc2c1OCOC2)N1CCSCC1.
What is the InChIKey of N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is PTQHDCFZWMRKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2S.HI/c15-12-5-10(13-11(6-12)8-19-9-20-13)7-17-14(16)18-1-3-21-4-2-18;/h5-6H,1-4,7-9H2,(H2,16,17);1H.
What are the key properties of N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 439.29 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 119121394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).