N-[2-(2,2-dimethylpropylsulfanyl)-1-(6-oxo-1H-pyridazin-3-yl)ethyl]acetamide

C13H21N3O2S — CID 141377639

IUPACN-[2-(2,2-dimethylpropylsulfanyl)-1-(6-oxo-1H-pyridazin-3-yl)ethyl]acetamide
SMILESCC(=O)NC(CSCC(C)(C)C)c1ccc(=O)[nH]n1
InChIInChI=1S/C13H21N3O2S/c1-9(17)14-11(7-19-8-13(2,3)4)10-5-6-12(18)16-15-10/h5-6,11H,7-8H2,1-4H3,(H,14,17)(H,16,18)
InChIKeyUDYUBNCJINQWIQ-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.73
Rot. Bonds5

About N-[2-(2,2-dimethylpropylsulfanyl)-1-(6-oxo-1H-pyridazin-3-yl)ethyl]acetamide

N-[2-(2,2-dimethylpropylsulfanyl)-1-(6-oxo-1H-pyridazin-3-yl)ethyl]acetamide (PubChem CID 141377639) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is N-[2-(2,2-dimethylpropylsulfanyl)-1-(6-oxo-1H-pyridazin-3-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-[2-(2,2-dimethylpropylsulfanyl)-1-(6-oxo-1H-pyridazin-3-yl)ethyl]acetamide
PubChem CID141377639
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC NameN-[2-(2,2-dimethylpropylsulfanyl)-1-(6-oxo-1H-pyridazin-3-yl)ethyl]acetamide
SMILESCC(=O)NC(CSCC(C)(C)C)c1ccc(=O)[nH]n1
InChIInChI=1S/C13H21N3O2S/c1-9(17)14-11(7-19-8-13(2,3)4)10-5-6-12(18)16-15-10/h5-6,11H,7-8H2,1-4H3,(H,14,17)(H,16,18)
InChIKeyUDYUBNCJINQWIQ-UHFFFAOYSA-N
XLogP1.73
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyclopentylsulfanylethyl)-6-oxo-1H-pyridazine-3-carboxamide
CID 45880903
N-[3-(cyclohexylthio)propyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
CID 74236218
N-(2-methylsulfanylethyl)-6-oxo-1H-pyridazine-3-carboxamide
CID 103600737
6-oxo-N-(thiolan-3-yl)-1H-pyridazine-3-carboxamide
CID 103708643
N-(3-ethylsulfanylcyclopentyl)-6-oxo-1H-pyridazine-3-carboxamide
CID 103709500
N-(4-ethylsulfanylbutan-2-yl)-6-oxo-1H-pyridazine-3-carboxamide
CID 103709665
N-(1-ethylsulfanylpropan-2-yl)-6-oxo-1H-pyridazine-3-carboxamide
CID 103709680
N-(2-methyl-2-methylsulfanylpropyl)-6-oxo-1H-pyridazine-3-carboxamide
CID 103713495
N-(4-methylsulfinylbutan-2-yl)-6-oxo-1H-pyridazine-3-carboxamide
CID 103722598
N-(2-ethylsulfanylcyclopentyl)-6-oxo-1H-pyridazine-3-carboxamide
CID 103727636
6-oxo-N-(thian-3-yl)-1H-pyridazine-3-carboxamide
CID 103728005
N-methyl-N-(2-methylsulfanylethyl)-6-oxo-1H-pyridazine-3-carboxamide
CID 103747396

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-dimethylpropylsulfanyl)-1-(6-oxo-1H-pyridazin-3-yl)ethyl]acetamide?
The IUPAC name of N-[2-(2,2-dimethylpropylsulfanyl)-1-(6-oxo-1H-pyridazin-3-yl)ethyl]acetamide (CID 141377639) is N-[2-(2,2-dimethylpropylsulfanyl)-1-(6-oxo-1H-pyridazin-3-yl)ethyl]acetamide.
What is the SMILES notation for N-[2-(2,2-dimethylpropylsulfanyl)-1-(6-oxo-1H-pyridazin-3-yl)ethyl]acetamide?
The canonical SMILES for N-[2-(2,2-dimethylpropylsulfanyl)-1-(6-oxo-1H-pyridazin-3-yl)ethyl]acetamide is CC(=O)NC(CSCC(C)(C)C)c1ccc(=O)[nH]n1.
What is the InChIKey of N-[2-(2,2-dimethylpropylsulfanyl)-1-(6-oxo-1H-pyridazin-3-yl)ethyl]acetamide?
The InChIKey is UDYUBNCJINQWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-9(17)14-11(7-19-8-13(2,3)4)10-5-6-12(18)16-15-10/h5-6,11H,7-8H2,1-4H3,(H,14,17)(H,16,18).
What are the key properties of N-[2-(2,2-dimethylpropylsulfanyl)-1-(6-oxo-1H-pyridazin-3-yl)ethyl]acetamide?
N-[2-(2,2-dimethylpropylsulfanyl)-1-(6-oxo-1H-pyridazin-3-yl)ethyl]acetamide has a molecular weight of 283.40 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-dimethylpropylsulfanyl)-1-(6-oxo-1H-pyridazin-3-yl)ethyl]acetamide is sourced from PubChem (CID 141377639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).