N'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide

C16H31N5S — CID 109488867

IUPACN'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
SMILESCCN/C(=N\CC1CN2CCN1CC2)N1CCSC(C)(C)C1
InChIInChI=1S/C16H31N5S/c1-4-17-15(21-9-10-22-16(2,3)13-21)18-11-14-12-19-5-7-20(14)8-6-19/h14H,4-13H2,1-3H3,(H,17,18)
InChIKeyNAQWLKPENNZLKS-UHFFFAOYSA-N
MW325.53 g/mol
LogP0.78
Rot. Bonds3

About N'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide

N'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide (PubChem CID 109488867) has the molecular formula C16H31N5S and a molecular weight of 325.53 g/mol. Its IUPAC name is N'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
PubChem CID109488867
Molecular FormulaC16H31N5S
Molecular Weight325.53 g/mol
Exact Mass325.23
IUPAC NameN'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
SMILESCCN/C(=N\CC1CN2CCN1CC2)N1CCSC(C)(C)C1
InChIInChI=1S/C16H31N5S/c1-4-17-15(21-9-10-22-16(2,3)13-21)18-11-14-12-19-5-7-20(14)8-6-19/h14H,4-13H2,1-3H3,(H,17,18)
InChIKeyNAQWLKPENNZLKS-UHFFFAOYSA-N
XLogP0.78
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.53
LogP ≤ 50.78
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'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488054
N-ethyl-2,2-dimethyl-N'-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489294
N'-butyl-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109489605
N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488567
N-ethyl-2,2-dimethyl-N'-(oxolan-2-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109489280
N-ethyl-2,2-dimethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide
CID 109489927
N-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109488095
methyl 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 109488240
N'-[2-[cyclopropyl(methyl)amino]propyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489344
N-ethyl-2,2-dimethyl-N'-(2-prop-2-enylsulfanylethyl)thiomorpholine-4-carboximidamide
CID 109487835
N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109489563
N-ethyl-2,2-dimethyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109488210

Frequently Asked Questions

What is the IUPAC name of N'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide?
The IUPAC name of N'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide (CID 109488867) is N'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide?
The canonical SMILES for N'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide is CCN/C(=N\CC1CN2CCN1CC2)N1CCSC(C)(C)C1.
What is the InChIKey of N'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide?
The InChIKey is NAQWLKPENNZLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5S/c1-4-17-15(21-9-10-22-16(2,3)13-21)18-11-14-12-19-5-7-20(14)8-6-19/h14H,4-13H2,1-3H3,(H,17,18).
What are the key properties of N'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide?
N'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide has a molecular weight of 325.53 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide is sourced from PubChem (CID 109488867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).