2-ethyl-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide

C18H30IN3O2S — CID 110057557

IUPAC2-ethyl-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N/CC2CCOC2)NCCc2ccco2)CCS1.I
InChIInChI=1S/C18H29N3O2S.HI/c1-2-17-13-21(8-11-24-17)18(20-12-15-6-10-22-14-15)19-7-5-16-4-3-9-23-16;/h3-4,9,15,17H,2,5-8,10-14H2,1H3,(H,19,20);1H
InChIKeyVYKKBEFZZQMONP-UHFFFAOYSA-N
MW479.43 g/mol
LogP3.25
Rot. Bonds6

About 2-ethyl-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide

2-ethyl-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 110057557) has the molecular formula C18H30IN3O2S and a molecular weight of 479.43 g/mol. Its IUPAC name is 2-ethyl-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound Name2-ethyl-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID110057557
Molecular FormulaC18H30IN3O2S
Molecular Weight479.43 g/mol
Exact Mass479.11
IUPAC Name2-ethyl-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N/CC2CCOC2)NCCc2ccco2)CCS1.I
InChIInChI=1S/C18H29N3O2S.HI/c1-2-17-13-21(8-11-24-17)18(20-12-15-6-10-22-14-15)19-7-5-16-4-3-9-23-16;/h3-4,9,15,17H,2,5-8,10-14H2,1H3,(H,19,20);1H
InChIKeyVYKKBEFZZQMONP-UHFFFAOYSA-N
XLogP3.25
TPSA50.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.43
LogP ≤ 53.25
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

2-ethyl-N-[2-(furan-2-yl)ethyl]-N'-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 110057565
2-ethyl-N-[2-(furan-2-yl)ethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109485905
3-(ethoxymethyl)-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 110056641
N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide
CID 110056190
N-[2-(furan-2-yl)ethyl]-2-(oxolan-2-yl)-N'-(oxolan-3-ylmethyl)morpholine-4-carboximidamide
CID 110059054
3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 110056547
N,2-diethyl-N'-(furan-2-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109486841
N-[2-(furan-2-yl)ethyl]-3-imidazol-1-yl-4-methyl-N'-(oxolan-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 110059605
4-(3,4-dimethylphenyl)-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)piperazine-1-carboximidamide
CID 110061104
N-[2-(furan-2-yl)ethyl]-3-methyl-N'-(oxolan-3-ylmethyl)-3-propylpiperidine-1-carboximidamide
CID 110057590
N-[2-(furan-2-yl)ethyl]-2,2,3,3-tetramethyl-N'-(oxolan-3-ylmethyl)azetidine-1-carboximidamide
CID 110057168
2-ethyl-N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylthiomorpholine-4-carboximidamide
CID 136727070

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of 2-ethyl-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide (CID 110057557) is 2-ethyl-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for 2-ethyl-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for 2-ethyl-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide is CCC1CN(/C(=N/CC2CCOC2)NCCc2ccco2)CCS1.I.
What is the InChIKey of 2-ethyl-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is VYKKBEFZZQMONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S.HI/c1-2-17-13-21(8-11-24-17)18(20-12-15-6-10-22-14-15)19-7-5-16-4-3-9-23-16;/h3-4,9,15,17H,2,5-8,10-14H2,1H3,(H,19,20);1H.
What are the key properties of 2-ethyl-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide?
2-ethyl-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 479.43 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 110057557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).