1-(2,6-dimethylthiomorpholine-4-carbonyl)-N'-hydroxy-3-methylcyclobutane-1-carboximidamide

C13H23N3O2S — CID 80594372

IUPAC1-(2,6-dimethylthiomorpholine-4-carbonyl)-N'-hydroxy-3-methylcyclobutane-1-carboximidamide
SMILESCC1CC(C(=O)N2CC(C)SC(C)C2)(C(N)=NO)C1
InChIInChI=1S/C13H23N3O2S/c1-8-4-13(5-8,11(14)15-18)12(17)16-6-9(2)19-10(3)7-16/h8-10,18H,4-7H2,1-3H3,(H2,14,15)
InChIKeyKKQLAOKJMGIUKM-UHFFFAOYSA-N
MW285.41 g/mol
LogP1.50
Rot. Bonds2

About 1-(2,6-dimethylthiomorpholine-4-carbonyl)-N'-hydroxy-3-methylcyclobutane-1-carboximidamide

1-(2,6-dimethylthiomorpholine-4-carbonyl)-N'-hydroxy-3-methylcyclobutane-1-carboximidamide (PubChem CID 80594372) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 1-(2,6-dimethylthiomorpholine-4-carbonyl)-N'-hydroxy-3-methylcyclobutane-1-carboximidamide.

Molecular Properties

Compound Name1-(2,6-dimethylthiomorpholine-4-carbonyl)-N'-hydroxy-3-methylcyclobutane-1-carboximidamide
PubChem CID80594372
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name1-(2,6-dimethylthiomorpholine-4-carbonyl)-N'-hydroxy-3-methylcyclobutane-1-carboximidamide
SMILESCC1CC(C(=O)N2CC(C)SC(C)C2)(C(N)=NO)C1
InChIInChI=1S/C13H23N3O2S/c1-8-4-13(5-8,11(14)15-18)12(17)16-6-9(2)19-10(3)7-16/h8-10,18H,4-7H2,1-3H3,(H2,14,15)
InChIKeyKKQLAOKJMGIUKM-UHFFFAOYSA-N
XLogP1.50
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.50
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

1-(2,6-dimethylthiomorpholine-4-carbonyl)-N'-hydroxycyclopentane-1-carboximidamide
CID 77020584
1-(3,5-dioxopiperazine-1-carbonyl)-N'-hydroxy-3-methylcyclobutane-1-carboximidamide
CID 80594073
1-(3,3-dimethylpiperidine-1-carbonyl)-N'-hydroxy-3-methylcyclobutane-1-carboximidamide
CID 80594059
1-(3,4-dimethylpyrrolidine-1-carbonyl)-N'-hydroxycyclopropane-1-carboximidamide
CID 80594475
1-(3-ethyl-4-methylpiperazine-1-carbonyl)-N'-hydroxy-3-methylcyclobutane-1-carboximidamide
CID 80594285
N'-hydroxy-3-methyl-1-(2,3,5-trimethylpiperidine-1-carbonyl)cyclobutane-1-carboximidamide
CID 104939794
N'-hydroxy-1-(2-methylthiomorpholine-4-carbonyl)cycloheptane-1-carboximidamide
CID 104871302
N-cyclohexyl-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
CID 80590346
1-(3,3-dimethylmorpholine-4-carbonyl)-N'-hydroxy-3-methylcyclobutane-1-carboximidamide
CID 80596781
N'-hydroxy-1-(3,4,5-trimethylpiperazine-1-carbonyl)cyclohexane-1-carboximidamide
CID 104937510
N'-hydroxy-1-(3-methylpiperidine-1-carbonyl)cyclopentane-1-carboximidamide
CID 76920228
N'-hydroxy-1-(4-methylpiperidine-1-carbonyl)cyclohexane-1-carboximidamide
CID 76920953

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylthiomorpholine-4-carbonyl)-N'-hydroxy-3-methylcyclobutane-1-carboximidamide?
The IUPAC name of 1-(2,6-dimethylthiomorpholine-4-carbonyl)-N'-hydroxy-3-methylcyclobutane-1-carboximidamide (CID 80594372) is 1-(2,6-dimethylthiomorpholine-4-carbonyl)-N'-hydroxy-3-methylcyclobutane-1-carboximidamide.
What is the SMILES notation for 1-(2,6-dimethylthiomorpholine-4-carbonyl)-N'-hydroxy-3-methylcyclobutane-1-carboximidamide?
The canonical SMILES for 1-(2,6-dimethylthiomorpholine-4-carbonyl)-N'-hydroxy-3-methylcyclobutane-1-carboximidamide is CC1CC(C(=O)N2CC(C)SC(C)C2)(C(N)=NO)C1.
What is the InChIKey of 1-(2,6-dimethylthiomorpholine-4-carbonyl)-N'-hydroxy-3-methylcyclobutane-1-carboximidamide?
The InChIKey is KKQLAOKJMGIUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-8-4-13(5-8,11(14)15-18)12(17)16-6-9(2)19-10(3)7-16/h8-10,18H,4-7H2,1-3H3,(H2,14,15).
What are the key properties of 1-(2,6-dimethylthiomorpholine-4-carbonyl)-N'-hydroxy-3-methylcyclobutane-1-carboximidamide?
1-(2,6-dimethylthiomorpholine-4-carbonyl)-N'-hydroxy-3-methylcyclobutane-1-carboximidamide has a molecular weight of 285.41 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylthiomorpholine-4-carbonyl)-N'-hydroxy-3-methylcyclobutane-1-carboximidamide is sourced from PubChem (CID 80594372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).