N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide

C16H34IN5S — CID 109488054

IUPACN'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CN(C)CCN1C)N1CCSC(C)(C)C1.I
InChIInChI=1S/C16H33N5S.HI/c1-6-17-15(21-9-10-22-16(2,3)13-21)18-11-14-12-19(4)7-8-20(14)5;/h14H,6-13H2,1-5H3,(H,17,18);1H
InChIKeyNJEBEXSJOSLNRG-UHFFFAOYSA-N
MW455.45 g/mol
LogP1.64
Rot. Bonds3

About N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide

N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109488054) has the molecular formula C16H34IN5S and a molecular weight of 455.45 g/mol. Its IUPAC name is N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109488054
Molecular FormulaC16H34IN5S
Molecular Weight455.45 g/mol
Exact Mass455.16
IUPAC NameN'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CN(C)CCN1C)N1CCSC(C)(C)C1.I
InChIInChI=1S/C16H33N5S.HI/c1-6-17-15(21-9-10-22-16(2,3)13-21)18-11-14-12-19(4)7-8-20(14)5;/h14H,6-13H2,1-5H3,(H,17,18);1H
InChIKeyNJEBEXSJOSLNRG-UHFFFAOYSA-N
XLogP1.64
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 51.64
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

N'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109488867
N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488567
N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethyl-3-methyl-3-propylpiperidine-1-carboximidamide
CID 109490338
N-ethyl-2,2-dimethyl-N'-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489294
N-ethyl-2,2-dimethyl-N'-(oxolan-2-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109489280
N-ethyl-2,2-dimethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489868
N-ethyl-2,2-dimethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide
CID 109489927
N'-butyl-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109489605
N-ethyl-2,2-dimethyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109488210
methyl 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 109488240
N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489562
N'-[2-[cyclopropyl(methyl)amino]propyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489344

Frequently Asked Questions

What is the IUPAC name of N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide (CID 109488054) is N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide is CCN/C(=N\CC1CN(C)CCN1C)N1CCSC(C)(C)C1.I.
What is the InChIKey of N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is NJEBEXSJOSLNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N5S.HI/c1-6-17-15(21-9-10-22-16(2,3)13-21)18-11-14-12-19(4)7-8-20(14)5;/h14H,6-13H2,1-5H3,(H,17,18);1H.
What are the key properties of N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide?
N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 455.45 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109488054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).