N'-hydroxy-5,6-dimethyl-3-(3-methylbutylsulfanyl)pyridazine-4-carboximidamide

C12H20N4OS — CID 136806077

IUPACN'-hydroxy-5,6-dimethyl-3-(3-methylbutylsulfanyl)pyridazine-4-carboximidamide
SMILESCc1nnc(SCCC(C)C)c(C(N)=NO)c1C
InChIInChI=1S/C12H20N4OS/c1-7(2)5-6-18-12-10(11(13)16-17)8(3)9(4)14-15-12/h7,17H,5-6H2,1-4H3,(H2,13,16)
InChIKeyBLTXKBKCOMMQRW-UHFFFAOYSA-N
MW268.39 g/mol
LogP2.33
Rot. Bonds5

About N'-hydroxy-5,6-dimethyl-3-(3-methylbutylsulfanyl)pyridazine-4-carboximidamide

N'-hydroxy-5,6-dimethyl-3-(3-methylbutylsulfanyl)pyridazine-4-carboximidamide (PubChem CID 136806077) 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-methylbutylsulfanyl)pyridazine-4-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-5,6-dimethyl-3-(3-methylbutylsulfanyl)pyridazine-4-carboximidamide
PubChem CID136806077
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC NameN'-hydroxy-5,6-dimethyl-3-(3-methylbutylsulfanyl)pyridazine-4-carboximidamide
SMILESCc1nnc(SCCC(C)C)c(C(N)=NO)c1C
InChIInChI=1S/C12H20N4OS/c1-7(2)5-6-18-12-10(11(13)16-17)8(3)9(4)14-15-12/h7,17H,5-6H2,1-4H3,(H2,13,16)
InChIKeyBLTXKBKCOMMQRW-UHFFFAOYSA-N
XLogP2.33
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 52.33
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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Related Compounds

N'-hydroxy-5,6-dimethyl-3-(3-methylbutan-2-ylsulfanyl)pyridazine-4-carboximidamide
CID 136927694
N'-hydroxy-5,6-dimethyl-3-(4-methylphenyl)sulfanylpyridazine-4-carboximidamide
CID 136924949
N'-hydroxy-2,6-dimethyl-4-(3-methylbutylsulfanyl)pyridine-3-carboximidamide
CID 107749803
N'-hydroxy-5,6-dimethyl-3-(3-methylbutoxy)pyridazine-4-carboximidamide
CID 136924886
N'-hydroxy-5,6-dimethyl-3-[methyl(2-methylpropyl)amino]pyridazine-4-carboximidamide
CID 136924807
N'-hydroxy-5,6-dimethyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridazine-4-carboximidamide
CID 136925036
N'-hydroxy-5,6-dimethyl-3-(2-methyloxolan-3-yl)sulfanylpyridazine-4-carboximidamide
CID 136806017
3-[2,2-difluoroethyl(methyl)amino]-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide
CID 137001921
N'-hydroxy-3-[1-hydroxypropan-2-yl(methyl)amino]-5,6-dimethylpyridazine-4-carboximidamide
CID 136951845
N'-hydroxy-5,6-dimethyl-3-propoxypyridazine-4-carboximidamide
CID 136924927
N'-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-5,6-dimethylpyridazine-4-carboximidamide
CID 136785587
3-[bis(2-hydroxyethyl)amino]-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide
CID 136924679

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-5,6-dimethyl-3-(3-methylbutylsulfanyl)pyridazine-4-carboximidamide?
The IUPAC name of N'-hydroxy-5,6-dimethyl-3-(3-methylbutylsulfanyl)pyridazine-4-carboximidamide (CID 136806077) is N'-hydroxy-5,6-dimethyl-3-(3-methylbutylsulfanyl)pyridazine-4-carboximidamide.
What is the SMILES notation for N'-hydroxy-5,6-dimethyl-3-(3-methylbutylsulfanyl)pyridazine-4-carboximidamide?
The canonical SMILES for N'-hydroxy-5,6-dimethyl-3-(3-methylbutylsulfanyl)pyridazine-4-carboximidamide is Cc1nnc(SCCC(C)C)c(C(N)=NO)c1C.
What is the InChIKey of N'-hydroxy-5,6-dimethyl-3-(3-methylbutylsulfanyl)pyridazine-4-carboximidamide?
The InChIKey is BLTXKBKCOMMQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-7(2)5-6-18-12-10(11(13)16-17)8(3)9(4)14-15-12/h7,17H,5-6H2,1-4H3,(H2,13,16).
What are the key properties of N'-hydroxy-5,6-dimethyl-3-(3-methylbutylsulfanyl)pyridazine-4-carboximidamide?
N'-hydroxy-5,6-dimethyl-3-(3-methylbutylsulfanyl)pyridazine-4-carboximidamide has a molecular weight of 268.39 g/mol, XLogP of 2.33, 5 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-methylbutylsulfanyl)pyridazine-4-carboximidamide is sourced from PubChem (CID 136806077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).