N'-hydroxy-5,6-dimethyl-3-(3-methylbutan-2-ylsulfanyl)pyridazine-4-carboximidamide

C12H20N4OS — CID 136927694

IUPACN'-hydroxy-5,6-dimethyl-3-(3-methylbutan-2-ylsulfanyl)pyridazine-4-carboximidamide
SMILESCc1nnc(SC(C)C(C)C)c(C(N)=NO)c1C
InChIInChI=1S/C12H20N4OS/c1-6(2)9(5)18-12-10(11(13)16-17)7(3)8(4)14-15-12/h6,9,17H,1-5H3,(H2,13,16)
InChIKeyXEOYPPFYCNKWOI-UHFFFAOYSA-N
MW268.39 g/mol
LogP2.32
Rot. Bonds4

About N'-hydroxy-5,6-dimethyl-3-(3-methylbutan-2-ylsulfanyl)pyridazine-4-carboximidamide

N'-hydroxy-5,6-dimethyl-3-(3-methylbutan-2-ylsulfanyl)pyridazine-4-carboximidamide (PubChem CID 136927694) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is N'-hydroxy-5,6-dimethyl-3-(3-methylbutan-2-ylsulfanyl)pyridazine-4-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-5,6-dimethyl-3-(3-methylbutan-2-ylsulfanyl)pyridazine-4-carboximidamide
PubChem CID136927694
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC NameN'-hydroxy-5,6-dimethyl-3-(3-methylbutan-2-ylsulfanyl)pyridazine-4-carboximidamide
SMILESCc1nnc(SC(C)C(C)C)c(C(N)=NO)c1C
InChIInChI=1S/C12H20N4OS/c1-6(2)9(5)18-12-10(11(13)16-17)7(3)8(4)14-15-12/h6,9,17H,1-5H3,(H2,13,16)
InChIKeyXEOYPPFYCNKWOI-UHFFFAOYSA-N
XLogP2.32
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-5,6-dimethyl-3-(3-methylbutan-2-ylsulfanyl)pyridazine-4-carboximidamide?
The IUPAC name of N'-hydroxy-5,6-dimethyl-3-(3-methylbutan-2-ylsulfanyl)pyridazine-4-carboximidamide (CID 136927694) is N'-hydroxy-5,6-dimethyl-3-(3-methylbutan-2-ylsulfanyl)pyridazine-4-carboximidamide.
What is the SMILES notation for N'-hydroxy-5,6-dimethyl-3-(3-methylbutan-2-ylsulfanyl)pyridazine-4-carboximidamide?
The canonical SMILES for N'-hydroxy-5,6-dimethyl-3-(3-methylbutan-2-ylsulfanyl)pyridazine-4-carboximidamide is Cc1nnc(SC(C)C(C)C)c(C(N)=NO)c1C.
What is the InChIKey of N'-hydroxy-5,6-dimethyl-3-(3-methylbutan-2-ylsulfanyl)pyridazine-4-carboximidamide?
The InChIKey is XEOYPPFYCNKWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-6(2)9(5)18-12-10(11(13)16-17)7(3)8(4)14-15-12/h6,9,17H,1-5H3,(H2,13,16).
What are the key properties of N'-hydroxy-5,6-dimethyl-3-(3-methylbutan-2-ylsulfanyl)pyridazine-4-carboximidamide?
N'-hydroxy-5,6-dimethyl-3-(3-methylbutan-2-ylsulfanyl)pyridazine-4-carboximidamide has a molecular weight of 268.39 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-5,6-dimethyl-3-(3-methylbutan-2-ylsulfanyl)pyridazine-4-carboximidamide is sourced from PubChem (CID 136927694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).