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

C17H25IN4S — CID 109488761

IUPACN'-[(4-cyanophenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C17H24N4S.HI/c1-4-19-16(21-9-10-22-17(2,3)13-21)20-12-15-7-5-14(11-18)6-8-15;/h5-8H,4,9-10,12-13H2,1-3H3,(H,19,20);1H
InChIKeyFNBYDUVWZAJQQR-UHFFFAOYSA-N
MW444.39 g/mol
LogP3.47
Rot. Bonds3

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

N'-[(4-cyanophenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109488761) has the molecular formula C17H25IN4S and a molecular weight of 444.39 g/mol. Its IUPAC name is N'-[(4-cyanophenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(4-cyanophenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109488761
Molecular FormulaC17H25IN4S
Molecular Weight444.39 g/mol
Exact Mass444.08
IUPAC NameN'-[(4-cyanophenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C17H24N4S.HI/c1-4-19-16(21-9-10-22-17(2,3)13-21)20-12-15-7-5-14(11-18)6-8-15;/h5-8H,4,9-10,12-13H2,1-3H3,(H,19,20);1H
InChIKeyFNBYDUVWZAJQQR-UHFFFAOYSA-N
XLogP3.47
TPSA51.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 53.47
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-ethyl-N'-[(4-methoxyphenyl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489284
N-[(4-cyanophenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488904
N-ethyl-2,2-dimethyl-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109487875
N-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109490077
N-ethyl-N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109489961
methyl 5-[[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 109489588
N'-[(3-cyanophenyl)methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739599
N-ethyl-2,2-dimethyl-N'-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489294
N'-[[2-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109487535
N'-[(4-cyanophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205443
N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489426
N'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109488385

Frequently Asked Questions

What is the IUPAC name of N'-[(4-cyanophenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[(4-cyanophenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide (CID 109488761) is N'-[(4-cyanophenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(4-cyanophenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(4-cyanophenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(C#N)cc1)N1CCSC(C)(C)C1.I.
What is the InChIKey of N'-[(4-cyanophenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is FNBYDUVWZAJQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4S.HI/c1-4-19-16(21-9-10-22-17(2,3)13-21)20-12-15-7-5-14(11-18)6-8-15;/h5-8H,4,9-10,12-13H2,1-3H3,(H,19,20);1H.
What are the key properties of N'-[(4-cyanophenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide?
N'-[(4-cyanophenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 444.39 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-cyanophenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109488761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).