5-bromo-4-(4-ethylsulfanylbutan-2-ylamino)-1H-pyridazin-6-one

C10H16BrN3OS — CID 114386315

IUPAC5-bromo-4-(4-ethylsulfanylbutan-2-ylamino)-1H-pyridazin-6-one
SMILESCCSCCC(C)Nc1cn[nH]c(=O)c1Br
InChIInChI=1S/C10H16BrN3OS/c1-3-16-5-4-7(2)13-8-6-12-14-10(15)9(8)11/h6-7H,3-5H2,1-2H3,(H2,13,14,15)
InChIKeyQXVZHTWCEWSNSD-UHFFFAOYSA-N
MW306.23 g/mol
LogP2.48
Rot. Bonds6

About 5-bromo-4-(4-ethylsulfanylbutan-2-ylamino)-1H-pyridazin-6-one

5-bromo-4-(4-ethylsulfanylbutan-2-ylamino)-1H-pyridazin-6-one (PubChem CID 114386315) has the molecular formula C10H16BrN3OS and a molecular weight of 306.23 g/mol. Its IUPAC name is 5-bromo-4-(4-ethylsulfanylbutan-2-ylamino)-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-bromo-4-(4-ethylsulfanylbutan-2-ylamino)-1H-pyridazin-6-one
PubChem CID114386315
Molecular FormulaC10H16BrN3OS
Molecular Weight306.23 g/mol
Exact Mass305.02
IUPAC Name5-bromo-4-(4-ethylsulfanylbutan-2-ylamino)-1H-pyridazin-6-one
SMILESCCSCCC(C)Nc1cn[nH]c(=O)c1Br
InChIInChI=1S/C10H16BrN3OS/c1-3-16-5-4-7(2)13-8-6-12-14-10(15)9(8)11/h6-7H,3-5H2,1-2H3,(H2,13,14,15)
InChIKeyQXVZHTWCEWSNSD-UHFFFAOYSA-N
XLogP2.48
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 52.48
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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Related Compounds

5-bromo-4-(pentan-2-ylamino)-1H-pyridazin-6-one
CID 115577041
5-bromo-4-(1-methoxypropan-2-ylamino)-1H-pyridazin-6-one
CID 115576956
5-bromo-4-(hex-1-yn-3-ylamino)-1H-pyridazin-6-one
CID 106231600
5-bromo-4-[(4-hydroxy-3-methylbutan-2-yl)amino]-1H-pyridazin-6-one
CID 114386278
2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]-N-propylpropanamide
CID 115577016
5-bromo-4-(2,3-dimethylbutylamino)-1H-pyridazin-6-one
CID 114386132
2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]-3-methylbutanamide
CID 106346090
6-(4-ethylsulfanylbutan-2-ylamino)-2H-1,2,4-triazine-3,5-dione
CID 115658974
5-bromo-4-(1-thiophen-2-ylpropylamino)-1H-pyridazin-6-one
CID 114386015
5-chloro-4-(4-hydroxybutan-2-ylamino)-1H-pyridazin-6-one
CID 79003426
5-bromo-4-[(3-hydroxy-2-methylpropyl)amino]-1H-pyridazin-6-one
CID 114386142
5-bromo-N-(4-ethylsulfanylbutan-2-yl)pyridin-3-amine
CID 115744781

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(4-ethylsulfanylbutan-2-ylamino)-1H-pyridazin-6-one?
The IUPAC name of 5-bromo-4-(4-ethylsulfanylbutan-2-ylamino)-1H-pyridazin-6-one (CID 114386315) is 5-bromo-4-(4-ethylsulfanylbutan-2-ylamino)-1H-pyridazin-6-one.
What is the SMILES notation for 5-bromo-4-(4-ethylsulfanylbutan-2-ylamino)-1H-pyridazin-6-one?
The canonical SMILES for 5-bromo-4-(4-ethylsulfanylbutan-2-ylamino)-1H-pyridazin-6-one is CCSCCC(C)Nc1cn[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(4-ethylsulfanylbutan-2-ylamino)-1H-pyridazin-6-one?
The InChIKey is QXVZHTWCEWSNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3OS/c1-3-16-5-4-7(2)13-8-6-12-14-10(15)9(8)11/h6-7H,3-5H2,1-2H3,(H2,13,14,15).
What are the key properties of 5-bromo-4-(4-ethylsulfanylbutan-2-ylamino)-1H-pyridazin-6-one?
5-bromo-4-(4-ethylsulfanylbutan-2-ylamino)-1H-pyridazin-6-one has a molecular weight of 306.23 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(4-ethylsulfanylbutan-2-ylamino)-1H-pyridazin-6-one is sourced from PubChem (CID 114386315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).