2-(2,2-dimethylthiomorpholine-4-carbonyl)-2-ethyl-N'-hydroxybutanimidamide

C13H25N3O2S — CID 104874860

IUPAC2-(2,2-dimethylthiomorpholine-4-carbonyl)-2-ethyl-N'-hydroxybutanimidamide
SMILESCCC(CC)(C(=O)N1CCSC(C)(C)C1)C(N)=NO
InChIInChI=1S/C13H25N3O2S/c1-5-13(6-2,10(14)15-18)11(17)16-7-8-19-12(3,4)9-16/h18H,5-9H2,1-4H3,(H2,14,15)
InChIKeyQIMGSZIKTVYSSG-UHFFFAOYSA-N
MW287.43 g/mol
LogP1.89
Rot. Bonds4

About 2-(2,2-dimethylthiomorpholine-4-carbonyl)-2-ethyl-N'-hydroxybutanimidamide

2-(2,2-dimethylthiomorpholine-4-carbonyl)-2-ethyl-N'-hydroxybutanimidamide (PubChem CID 104874860) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is 2-(2,2-dimethylthiomorpholine-4-carbonyl)-2-ethyl-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name2-(2,2-dimethylthiomorpholine-4-carbonyl)-2-ethyl-N'-hydroxybutanimidamide
PubChem CID104874860
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC Name2-(2,2-dimethylthiomorpholine-4-carbonyl)-2-ethyl-N'-hydroxybutanimidamide
SMILESCCC(CC)(C(=O)N1CCSC(C)(C)C1)C(N)=NO
InChIInChI=1S/C13H25N3O2S/c1-5-13(6-2,10(14)15-18)11(17)16-7-8-19-12(3,4)9-16/h18H,5-9H2,1-4H3,(H2,14,15)
InChIKeyQIMGSZIKTVYSSG-UHFFFAOYSA-N
XLogP1.89
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 51.89
H-Bond Donors ≤ 52
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-(2,2-dimethylthiomorpholin-4-yl)-2-methylpentan-1-one;hydrochloride
CID 119791877
2-ethyl-N'-hydroxy-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]butanimidamide
CID 76920521
2-ethyl-N'-hydroxy-2-[4-(hydroxymethyl)piperidine-1-carbonyl]butanimidamide
CID 76920901
1-(2,2-dimethylthiomorpholine-4-carbonyl)-N'-hydroxycyclohexane-1-carboximidamide
CID 104874862
(2R)-2-amino-1-(2,2-dimethylthiomorpholin-4-yl)pentan-1-one
CID 103797336
2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76920790
4-(2,2-dimethylthiomorpholin-4-yl)-4-oxobutanoic acid
CID 115910476
N-tert-butyl-2,2-dimethylthiomorpholine-4-carboxamide
CID 115695171
4-amino-1-(2,2-dimethylthiomorpholin-4-yl)butan-1-one;hydrochloride
CID 119328228
(2R)-1-(2,2-dimethylthiomorpholin-4-yl)-2-hydroxypropan-1-one
CID 130736766
1-(2,2-dimethylthiomorpholin-4-yl)-2-(methylamino)ethanone;hydrochloride
CID 119791850
2-bromo-1-(2,2-dimethylthiomorpholin-4-yl)propan-1-one
CID 107905824

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylthiomorpholine-4-carbonyl)-2-ethyl-N'-hydroxybutanimidamide?
The IUPAC name of 2-(2,2-dimethylthiomorpholine-4-carbonyl)-2-ethyl-N'-hydroxybutanimidamide (CID 104874860) is 2-(2,2-dimethylthiomorpholine-4-carbonyl)-2-ethyl-N'-hydroxybutanimidamide.
What is the SMILES notation for 2-(2,2-dimethylthiomorpholine-4-carbonyl)-2-ethyl-N'-hydroxybutanimidamide?
The canonical SMILES for 2-(2,2-dimethylthiomorpholine-4-carbonyl)-2-ethyl-N'-hydroxybutanimidamide is CCC(CC)(C(=O)N1CCSC(C)(C)C1)C(N)=NO.
What is the InChIKey of 2-(2,2-dimethylthiomorpholine-4-carbonyl)-2-ethyl-N'-hydroxybutanimidamide?
The InChIKey is QIMGSZIKTVYSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S/c1-5-13(6-2,10(14)15-18)11(17)16-7-8-19-12(3,4)9-16/h18H,5-9H2,1-4H3,(H2,14,15).
What are the key properties of 2-(2,2-dimethylthiomorpholine-4-carbonyl)-2-ethyl-N'-hydroxybutanimidamide?
2-(2,2-dimethylthiomorpholine-4-carbonyl)-2-ethyl-N'-hydroxybutanimidamide has a molecular weight of 287.43 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylthiomorpholine-4-carbonyl)-2-ethyl-N'-hydroxybutanimidamide is sourced from PubChem (CID 104874860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).