N'-hydroxy-4-methylperoxysulfanylpiperazine-1-carboximidamide

C6H14N4O3S — CID 76650712

IUPACN'-hydroxy-4-methylperoxysulfanylpiperazine-1-carboximidamide
SMILESCOOSN1CCN(C(N)=NO)CC1
InChIInChI=1S/C6H14N4O3S/c1-12-13-14-10-4-2-9(3-5-10)6(7)8-11/h11H,2-5H2,1H3,(H2,7,8)
InChIKeyHLKYWPBYBDBQPF-UHFFFAOYSA-N
MW222.27 g/mol
LogP-0.55
Rot. Bonds3

About N'-hydroxy-4-methylperoxysulfanylpiperazine-1-carboximidamide

N'-hydroxy-4-methylperoxysulfanylpiperazine-1-carboximidamide (PubChem CID 76650712) has the molecular formula C6H14N4O3S and a molecular weight of 222.27 g/mol. Its IUPAC name is N'-hydroxy-4-methylperoxysulfanylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-methylperoxysulfanylpiperazine-1-carboximidamide
PubChem CID76650712
Molecular FormulaC6H14N4O3S
Molecular Weight222.27 g/mol
Exact Mass222.08
IUPAC NameN'-hydroxy-4-methylperoxysulfanylpiperazine-1-carboximidamide
SMILESCOOSN1CCN(C(N)=NO)CC1
InChIInChI=1S/C6H14N4O3S/c1-12-13-14-10-4-2-9(3-5-10)6(7)8-11/h11H,2-5H2,1H3,(H2,7,8)
InChIKeyHLKYWPBYBDBQPF-UHFFFAOYSA-N
XLogP-0.55
TPSA83.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-methylperoxysulfanylpiperazine-1-carboximidamide?
The IUPAC name of N'-hydroxy-4-methylperoxysulfanylpiperazine-1-carboximidamide (CID 76650712) is N'-hydroxy-4-methylperoxysulfanylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-hydroxy-4-methylperoxysulfanylpiperazine-1-carboximidamide?
The canonical SMILES for N'-hydroxy-4-methylperoxysulfanylpiperazine-1-carboximidamide is COOSN1CCN(C(N)=NO)CC1.
What is the InChIKey of N'-hydroxy-4-methylperoxysulfanylpiperazine-1-carboximidamide?
The InChIKey is HLKYWPBYBDBQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N4O3S/c1-12-13-14-10-4-2-9(3-5-10)6(7)8-11/h11H,2-5H2,1H3,(H2,7,8).
What are the key properties of N'-hydroxy-4-methylperoxysulfanylpiperazine-1-carboximidamide?
N'-hydroxy-4-methylperoxysulfanylpiperazine-1-carboximidamide has a molecular weight of 222.27 g/mol, XLogP of -0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-methylperoxysulfanylpiperazine-1-carboximidamide is sourced from PubChem (CID 76650712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).