4-bromo-5-(2-tert-butylsulfanylethylamino)-2-methylpyridazin-3-one

C11H18BrN3OS — CID 75371149

IUPAC4-bromo-5-(2-tert-butylsulfanylethylamino)-2-methylpyridazin-3-one
SMILESCn1ncc(NCCSC(C)(C)C)c(Br)c1=O
InChIInChI=1S/C11H18BrN3OS/c1-11(2,3)17-6-5-13-8-7-14-15(4)10(16)9(8)12/h7,13H,5-6H2,1-4H3
InChIKeyCCRAQFCNTASZOG-UHFFFAOYSA-N
MW320.26 g/mol
LogP2.49
Rot. Bonds4

About 4-bromo-5-(2-tert-butylsulfanylethylamino)-2-methylpyridazin-3-one

4-bromo-5-(2-tert-butylsulfanylethylamino)-2-methylpyridazin-3-one (PubChem CID 75371149) has the molecular formula C11H18BrN3OS and a molecular weight of 320.26 g/mol. Its IUPAC name is 4-bromo-5-(2-tert-butylsulfanylethylamino)-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(2-tert-butylsulfanylethylamino)-2-methylpyridazin-3-one
PubChem CID75371149
Molecular FormulaC11H18BrN3OS
Molecular Weight320.26 g/mol
Exact Mass319.04
IUPAC Name4-bromo-5-(2-tert-butylsulfanylethylamino)-2-methylpyridazin-3-one
SMILESCn1ncc(NCCSC(C)(C)C)c(Br)c1=O
InChIInChI=1S/C11H18BrN3OS/c1-11(2,3)17-6-5-13-8-7-14-15(4)10(16)9(8)12/h7,13H,5-6H2,1-4H3
InChIKeyCCRAQFCNTASZOG-UHFFFAOYSA-N
XLogP2.49
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-bromo-5-(2-tert-butylsulfanylethylamino)-2-methylpyridazin-3-one?
The IUPAC name of 4-bromo-5-(2-tert-butylsulfanylethylamino)-2-methylpyridazin-3-one (CID 75371149) is 4-bromo-5-(2-tert-butylsulfanylethylamino)-2-methylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(2-tert-butylsulfanylethylamino)-2-methylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-(2-tert-butylsulfanylethylamino)-2-methylpyridazin-3-one is Cn1ncc(NCCSC(C)(C)C)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-(2-tert-butylsulfanylethylamino)-2-methylpyridazin-3-one?
The InChIKey is CCRAQFCNTASZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3OS/c1-11(2,3)17-6-5-13-8-7-14-15(4)10(16)9(8)12/h7,13H,5-6H2,1-4H3.
What are the key properties of 4-bromo-5-(2-tert-butylsulfanylethylamino)-2-methylpyridazin-3-one?
4-bromo-5-(2-tert-butylsulfanylethylamino)-2-methylpyridazin-3-one has a molecular weight of 320.26 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2-tert-butylsulfanylethylamino)-2-methylpyridazin-3-one is sourced from PubChem (CID 75371149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).