N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide

C17H25N3O2S — CID 109487206

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
SMILESCCC1CN(/C(=N\C)NCCc2ccc3c(c2)OCO3)CCS1
InChIInChI=1S/C17H25N3O2S/c1-3-14-11-20(8-9-23-14)17(18-2)19-7-6-13-4-5-15-16(10-13)22-12-21-15/h4-5,10,14H,3,6-9,11-12H2,1-2H3,(H,18,19)
InChIKeySSJFSGXKCAIGRM-UHFFFAOYSA-N
MW335.47 g/mol
LogP2.36
Rot. Bonds4

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide (PubChem CID 109487206) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
PubChem CID109487206
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
SMILESCCC1CN(/C(=N\C)NCCc2ccc3c(c2)OCO3)CCS1
InChIInChI=1S/C17H25N3O2S/c1-3-14-11-20(8-9-23-14)17(18-2)19-7-6-13-4-5-15-16(10-13)22-12-21-15/h4-5,10,14H,3,6-9,11-12H2,1-2H3,(H,18,19)
InChIKeySSJFSGXKCAIGRM-UHFFFAOYSA-N
XLogP2.36
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.36
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'}

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Related Compounds

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
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111145905
3-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 109486377
N-[2-(2,5-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109486079
2-ethyl-N-[2-(furan-2-yl)ethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109485905
N-[2-(5-bromofuran-2-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
CID 109485362
ethyl 4-[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164644
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 110961873
2-ethyl-N'-methyl-N-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109484695
2-ethyl-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]thiomorpholine-4-carboximidamide
CID 109486754
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-(1,3-benzodioxol-5-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide (CID 109487206) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide is CCC1CN(/C(=N\C)NCCc2ccc3c(c2)OCO3)CCS1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide?
The InChIKey is SSJFSGXKCAIGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-3-14-11-20(8-9-23-14)17(18-2)19-7-6-13-4-5-15-16(10-13)22-12-21-15/h4-5,10,14H,3,6-9,11-12H2,1-2H3,(H,18,19).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide has a molecular weight of 335.47 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide is sourced from PubChem (CID 109487206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).