N'-hydroxy-2-methyl-2-(3-methylthiomorpholine-4-carbonyl)butanimidamide

C11H21N3O2S — CID 114293022

IUPACN'-hydroxy-2-methyl-2-(3-methylthiomorpholine-4-carbonyl)butanimidamide
SMILESCCC(C)(C(=O)N1CCSCC1C)C(N)=NO
InChIInChI=1S/C11H21N3O2S/c1-4-11(3,9(12)13-16)10(15)14-5-6-17-7-8(14)2/h8,16H,4-7H2,1-3H3,(H2,12,13)
InChIKeyVCLCDYCUJUCJRD-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.11
Rot. Bonds3

About N'-hydroxy-2-methyl-2-(3-methylthiomorpholine-4-carbonyl)butanimidamide

N'-hydroxy-2-methyl-2-(3-methylthiomorpholine-4-carbonyl)butanimidamide (PubChem CID 114293022) has the molecular formula C11H21N3O2S and a molecular weight of 259.37 g/mol. Its IUPAC name is N'-hydroxy-2-methyl-2-(3-methylthiomorpholine-4-carbonyl)butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-methyl-2-(3-methylthiomorpholine-4-carbonyl)butanimidamide
PubChem CID114293022
Molecular FormulaC11H21N3O2S
Molecular Weight259.37 g/mol
Exact Mass259.14
IUPAC NameN'-hydroxy-2-methyl-2-(3-methylthiomorpholine-4-carbonyl)butanimidamide
SMILESCCC(C)(C(=O)N1CCSCC1C)C(N)=NO
InChIInChI=1S/C11H21N3O2S/c1-4-11(3,9(12)13-16)10(15)14-5-6-17-7-8(14)2/h8,16H,4-7H2,1-3H3,(H2,12,13)
InChIKeyVCLCDYCUJUCJRD-UHFFFAOYSA-N
XLogP1.11
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.11
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

N'-hydroxy-2,2-dimethyl-3-(3-methylthiomorpholin-4-yl)-3-oxopropanimidamide
CID 77016248
N'-hydroxy-2-methyl-2-(2-methylpiperidine-1-carbonyl)butanimidamide
CID 114292490
2-(2,4-dimethylpyrrolidine-1-carbonyl)-N'-hydroxy-2-methylbutanimidamide
CID 104876922
2-(2,6-dimethylpiperidine-1-carbonyl)-N'-hydroxy-2-methylbutanimidamide
CID 113270747
2-methyl-2-(3-methylsulfonylthiomorpholine-4-carbonyl)butanethioamide
CID 114292395
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-N'-hydroxy-2-methylbutanimidamide
CID 114292862
N'-hydroxy-2-[4-(1-hydroxyethyl)piperidine-1-carbonyl]-2-methylbutanimidamide
CID 106837005
N'-hydroxy-2-(3-hydroxypiperidine-1-carbonyl)-2-methylbutanimidamide
CID 114292730
N-ethoxy-3-methylthiomorpholine-4-carboxamide
CID 130629111
N'-hydroxy-2-methyl-2-[3-(trifluoromethyl)piperidine-1-carbonyl]butanimidamide
CID 114293066
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-N'-hydroxy-2-methylbutanimidamide
CID 114292678
tert-butyl (3S)-3-(N'-hydroxycarbamimidoyl)thiomorpholine-4-carboxylate
CID 124522611

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-methyl-2-(3-methylthiomorpholine-4-carbonyl)butanimidamide?
The IUPAC name of N'-hydroxy-2-methyl-2-(3-methylthiomorpholine-4-carbonyl)butanimidamide (CID 114293022) is N'-hydroxy-2-methyl-2-(3-methylthiomorpholine-4-carbonyl)butanimidamide.
What is the SMILES notation for N'-hydroxy-2-methyl-2-(3-methylthiomorpholine-4-carbonyl)butanimidamide?
The canonical SMILES for N'-hydroxy-2-methyl-2-(3-methylthiomorpholine-4-carbonyl)butanimidamide is CCC(C)(C(=O)N1CCSCC1C)C(N)=NO.
What is the InChIKey of N'-hydroxy-2-methyl-2-(3-methylthiomorpholine-4-carbonyl)butanimidamide?
The InChIKey is VCLCDYCUJUCJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2S/c1-4-11(3,9(12)13-16)10(15)14-5-6-17-7-8(14)2/h8,16H,4-7H2,1-3H3,(H2,12,13).
What are the key properties of N'-hydroxy-2-methyl-2-(3-methylthiomorpholine-4-carbonyl)butanimidamide?
N'-hydroxy-2-methyl-2-(3-methylthiomorpholine-4-carbonyl)butanimidamide has a molecular weight of 259.37 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-methyl-2-(3-methylthiomorpholine-4-carbonyl)butanimidamide is sourced from PubChem (CID 114293022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).