2-ethyl-N-[3-(furan-2-ylmethoxy)propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide

C16H28IN3O2S — CID 109485937

IUPAC2-ethyl-N-[3-(furan-2-ylmethoxy)propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCCCOCc2ccco2)CCS1.I
InChIInChI=1S/C16H27N3O2S.HI/c1-3-15-12-19(8-11-22-15)16(17-2)18-7-5-9-20-13-14-6-4-10-21-14;/h4,6,10,15H,3,5,7-9,11-13H2,1-2H3,(H,17,18);1H
InChIKeyPCXBKEFHYKKAQN-UHFFFAOYSA-N
MW453.39 g/mol
LogP3.21
Rot. Bonds7

About 2-ethyl-N-[3-(furan-2-ylmethoxy)propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide

2-ethyl-N-[3-(furan-2-ylmethoxy)propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109485937) has the molecular formula C16H28IN3O2S and a molecular weight of 453.39 g/mol. Its IUPAC name is 2-ethyl-N-[3-(furan-2-ylmethoxy)propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound Name2-ethyl-N-[3-(furan-2-ylmethoxy)propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109485937
Molecular FormulaC16H28IN3O2S
Molecular Weight453.39 g/mol
Exact Mass453.09
IUPAC Name2-ethyl-N-[3-(furan-2-ylmethoxy)propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCCCOCc2ccco2)CCS1.I
InChIInChI=1S/C16H27N3O2S.HI/c1-3-15-12-19(8-11-22-15)16(17-2)18-7-5-9-20-13-14-6-4-10-21-14;/h4,6,10,15H,3,5,7-9,11-13H2,1-2H3,(H,17,18);1H
InChIKeyPCXBKEFHYKKAQN-UHFFFAOYSA-N
XLogP3.21
TPSA50.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-ethyl-N-[2-(furan-2-yl)ethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109485905
N-[3-(furan-2-ylmethoxy)propyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide
CID 111153081
4-ethoxy-N-[3-(furan-2-ylmethoxy)propyl]-N'-methylpiperidine-1-carboximidamide
CID 111958114
2-ethyl-N-[3-(2-methoxyethoxy)propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109485939
2-ethyl-N-[2-(furan-2-yl)ethyl]-N'-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 110057565
3-benzyl-N-[3-(furan-2-ylmethoxy)propyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111725593
2-ethyl-N-(3-methoxypropyl)-N'-methylthiomorpholine-4-carboximidamide
CID 109486222
2-ethyl-N'-methyl-N-(2-phenoxyethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109485883
N,2-diethyl-N'-(furan-2-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109486841
N-(3-cyclopentyloxypropyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109484677
2-ethyl-N-(3-fluoropropyl)-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487037
N-[3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
CID 109484903

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[3-(furan-2-ylmethoxy)propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of 2-ethyl-N-[3-(furan-2-ylmethoxy)propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide (CID 109485937) is 2-ethyl-N-[3-(furan-2-ylmethoxy)propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for 2-ethyl-N-[3-(furan-2-ylmethoxy)propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for 2-ethyl-N-[3-(furan-2-ylmethoxy)propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide is CCC1CN(/C(=N/C)NCCCOCc2ccco2)CCS1.I.
What is the InChIKey of 2-ethyl-N-[3-(furan-2-ylmethoxy)propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is PCXBKEFHYKKAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2S.HI/c1-3-15-12-19(8-11-22-15)16(17-2)18-7-5-9-20-13-14-6-4-10-21-14;/h4,6,10,15H,3,5,7-9,11-13H2,1-2H3,(H,17,18);1H.
What are the key properties of 2-ethyl-N-[3-(furan-2-ylmethoxy)propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
2-ethyl-N-[3-(furan-2-ylmethoxy)propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 453.39 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[3-(furan-2-ylmethoxy)propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109485937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).