N'-hydroxy-5,6-dimethyl-3-[methyl(thiolan-3-yl)amino]pyridazine-4-carboximidamide

C12H19N5OS — CID 136924813

IUPACN'-hydroxy-5,6-dimethyl-3-[methyl(thiolan-3-yl)amino]pyridazine-4-carboximidamide
SMILESCc1nnc(N(C)C2CCSC2)c(/C(N)=N/O)c1C
InChIInChI=1S/C12H19N5OS/c1-7-8(2)14-15-12(10(7)11(13)16-18)17(3)9-4-5-19-6-9/h9,18H,4-6H2,1-3H3,(H2,13,16)
InChIKeyUBOQVLWIPASQHE-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.13
Rot. Bonds3

About N'-hydroxy-5,6-dimethyl-3-[methyl(thiolan-3-yl)amino]pyridazine-4-carboximidamide

N'-hydroxy-5,6-dimethyl-3-[methyl(thiolan-3-yl)amino]pyridazine-4-carboximidamide (PubChem CID 136924813) has the molecular formula C12H19N5OS and a molecular weight of 281.38 g/mol. Its IUPAC name is N'-hydroxy-5,6-dimethyl-3-[methyl(thiolan-3-yl)amino]pyridazine-4-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-5,6-dimethyl-3-[methyl(thiolan-3-yl)amino]pyridazine-4-carboximidamide
PubChem CID136924813
Molecular FormulaC12H19N5OS
Molecular Weight281.38 g/mol
Exact Mass281.13
IUPAC NameN'-hydroxy-5,6-dimethyl-3-[methyl(thiolan-3-yl)amino]pyridazine-4-carboximidamide
SMILESCc1nnc(N(C)C2CCSC2)c(/C(N)=N/O)c1C
InChIInChI=1S/C12H19N5OS/c1-7-8(2)14-15-12(10(7)11(13)16-18)17(3)9-4-5-19-6-9/h9,18H,4-6H2,1-3H3,(H2,13,16)
InChIKeyUBOQVLWIPASQHE-UHFFFAOYSA-N
XLogP1.13
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.13
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'}

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Related Compounds

N'-hydroxy-2-methyl-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide
CID 81277874
N'-hydroxy-5,6-dimethyl-3-(N-methylanilino)pyridazine-4-carboximidamide
CID 136924769
4-bromo-N'-hydroxy-2-[methyl(thiolan-3-yl)amino]benzenecarboximidamide
CID 114903894
N'-hydroxy-5,6-dimethyl-3-[methyl(2-methylpropyl)amino]pyridazine-4-carboximidamide
CID 136924807
3-[bis(2-hydroxyethyl)amino]-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide
CID 136924679
N'-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-5,6-dimethylpyridazine-4-carboximidamide
CID 136785587
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
2-hydroxy-1-methyl-1-(thiolan-3-yl)guanidine
CID 62482686
N'-hydroxy-2-[methyl(thiolan-3-yl)amino]-5-(trifluoromethyl)benzenecarboximidamide
CID 43296689
2-bromo-3-fluoro-N'-hydroxy-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide
CID 107535827
3-bromo-2-N,4-dimethyl-2-N-(thiolan-3-yl)pyridine-2,5-diamine
CID 104506386

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-5,6-dimethyl-3-[methyl(thiolan-3-yl)amino]pyridazine-4-carboximidamide?
The IUPAC name of N'-hydroxy-5,6-dimethyl-3-[methyl(thiolan-3-yl)amino]pyridazine-4-carboximidamide (CID 136924813) is N'-hydroxy-5,6-dimethyl-3-[methyl(thiolan-3-yl)amino]pyridazine-4-carboximidamide.
What is the SMILES notation for N'-hydroxy-5,6-dimethyl-3-[methyl(thiolan-3-yl)amino]pyridazine-4-carboximidamide?
The canonical SMILES for N'-hydroxy-5,6-dimethyl-3-[methyl(thiolan-3-yl)amino]pyridazine-4-carboximidamide is Cc1nnc(N(C)C2CCSC2)c(/C(N)=N/O)c1C.
What is the InChIKey of N'-hydroxy-5,6-dimethyl-3-[methyl(thiolan-3-yl)amino]pyridazine-4-carboximidamide?
The InChIKey is UBOQVLWIPASQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5OS/c1-7-8(2)14-15-12(10(7)11(13)16-18)17(3)9-4-5-19-6-9/h9,18H,4-6H2,1-3H3,(H2,13,16).
What are the key properties of N'-hydroxy-5,6-dimethyl-3-[methyl(thiolan-3-yl)amino]pyridazine-4-carboximidamide?
N'-hydroxy-5,6-dimethyl-3-[methyl(thiolan-3-yl)amino]pyridazine-4-carboximidamide has a molecular weight of 281.38 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-5,6-dimethyl-3-[methyl(thiolan-3-yl)amino]pyridazine-4-carboximidamide is sourced from PubChem (CID 136924813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).