N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide

C18H28IN3OS — CID 109486355

IUPACN-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N\C)NCCc2ccc3c(c2)CCO3)CCS1.I
InChIInChI=1S/C18H27N3OS.HI/c1-3-16-13-21(9-11-23-16)18(19-2)20-8-6-14-4-5-17-15(12-14)7-10-22-17;/h4-5,12,16H,3,6-11,13H2,1-2H3,(H,19,20);1H
InChIKeyYJRHMKFYPAGAEF-UHFFFAOYSA-N
MW461.41 g/mol
LogP3.18
Rot. Bonds4

About N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide

N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109486355) has the molecular formula C18H28IN3OS and a molecular weight of 461.41 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109486355
Molecular FormulaC18H28IN3OS
Molecular Weight461.41 g/mol
Exact Mass461.10
IUPAC NameN-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N\C)NCCc2ccc3c(c2)CCO3)CCS1.I
InChIInChI=1S/C18H27N3OS.HI/c1-3-16-13-21(9-11-23-16)18(19-2)20-8-6-14-4-5-17-15(12-14)7-10-22-17;/h4-5,12,16H,3,6-11,13H2,1-2H3,(H,19,20);1H
InChIKeyYJRHMKFYPAGAEF-UHFFFAOYSA-N
XLogP3.18
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.41
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(1,3-benzodioxol-5-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
CID 109487206
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443834
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109486185
2-ethyl-N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide
CID 109484890
3-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 109486377
2-ethyl-N-[2-(furan-2-yl)ethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109485905
2-ethyl-N'-methyl-N-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109484695
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111563049
N-[2-(5-bromofuran-2-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
CID 109485362
2-ethyl-N'-methyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109487155
1-cyclopentyl-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111826609
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 109485082

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide (CID 109486355) is N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide is CCC1CN(/C(=N\C)NCCc2ccc3c(c2)CCO3)CCS1.I.
What is the InChIKey of N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is YJRHMKFYPAGAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3OS.HI/c1-3-16-13-21(9-11-23-16)18(19-2)20-8-6-14-4-5-17-15(12-14)7-10-22-17;/h4-5,12,16H,3,6-11,13H2,1-2H3,(H,19,20);1H.
What are the key properties of N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 461.41 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109486355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).