N-(4-ethylsulfanylbutan-2-yl)-6-oxo-1H-pyridazine-3-carboxamide

C11H17N3O2S — CID 103709665

IUPACN-(4-ethylsulfanylbutan-2-yl)-6-oxo-1H-pyridazine-3-carboxamide
SMILESCCSCCC(C)NC(=O)c1ccc(=O)[nH]n1
InChIInChI=1S/C11H17N3O2S/c1-3-17-7-6-8(2)12-11(16)9-4-5-10(15)14-13-9/h4-5,8H,3,6-7H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyWYEONTQJMROXAT-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.03
Rot. Bonds6

About N-(4-ethylsulfanylbutan-2-yl)-6-oxo-1H-pyridazine-3-carboxamide

N-(4-ethylsulfanylbutan-2-yl)-6-oxo-1H-pyridazine-3-carboxamide (PubChem CID 103709665) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is N-(4-ethylsulfanylbutan-2-yl)-6-oxo-1H-pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(4-ethylsulfanylbutan-2-yl)-6-oxo-1H-pyridazine-3-carboxamide
PubChem CID103709665
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC NameN-(4-ethylsulfanylbutan-2-yl)-6-oxo-1H-pyridazine-3-carboxamide
SMILESCCSCCC(C)NC(=O)c1ccc(=O)[nH]n1
InChIInChI=1S/C11H17N3O2S/c1-3-17-7-6-8(2)12-11(16)9-4-5-10(15)14-13-9/h4-5,8H,3,6-7H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyWYEONTQJMROXAT-UHFFFAOYSA-N
XLogP1.03
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylsulfanylbutan-2-yl)-6-oxo-1H-pyridazine-3-carboxamide?
The IUPAC name of N-(4-ethylsulfanylbutan-2-yl)-6-oxo-1H-pyridazine-3-carboxamide (CID 103709665) is N-(4-ethylsulfanylbutan-2-yl)-6-oxo-1H-pyridazine-3-carboxamide.
What is the SMILES notation for N-(4-ethylsulfanylbutan-2-yl)-6-oxo-1H-pyridazine-3-carboxamide?
The canonical SMILES for N-(4-ethylsulfanylbutan-2-yl)-6-oxo-1H-pyridazine-3-carboxamide is CCSCCC(C)NC(=O)c1ccc(=O)[nH]n1.
What is the InChIKey of N-(4-ethylsulfanylbutan-2-yl)-6-oxo-1H-pyridazine-3-carboxamide?
The InChIKey is WYEONTQJMROXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-3-17-7-6-8(2)12-11(16)9-4-5-10(15)14-13-9/h4-5,8H,3,6-7H2,1-2H3,(H,12,16)(H,14,15).
What are the key properties of N-(4-ethylsulfanylbutan-2-yl)-6-oxo-1H-pyridazine-3-carboxamide?
N-(4-ethylsulfanylbutan-2-yl)-6-oxo-1H-pyridazine-3-carboxamide has a molecular weight of 255.34 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylsulfanylbutan-2-yl)-6-oxo-1H-pyridazine-3-carboxamide is sourced from PubChem (CID 103709665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).