4-bromo-6-(1,1-dioxothiolan-3-yl)pyridazin-3-amine

C8H10BrN3O2S — CID 117105019

IUPAC4-bromo-6-(1,1-dioxothiolan-3-yl)pyridazin-3-amine
SMILESNc1nnc(C2CCS(=O)(=O)C2)cc1Br
InChIInChI=1S/C8H10BrN3O2S/c9-6-3-7(11-12-8(6)10)5-1-2-15(13,14)4-5/h3,5H,1-2,4H2,(H2,10,12)
InChIKeyZBCCXVUNDDZLKO-UHFFFAOYSA-N
MW292.16 g/mol
LogP0.72
Rot. Bonds1

About 4-bromo-6-(1,1-dioxothiolan-3-yl)pyridazin-3-amine

4-bromo-6-(1,1-dioxothiolan-3-yl)pyridazin-3-amine (PubChem CID 117105019) has the molecular formula C8H10BrN3O2S and a molecular weight of 292.16 g/mol. Its IUPAC name is 4-bromo-6-(1,1-dioxothiolan-3-yl)pyridazin-3-amine.

Molecular Properties

Compound Name4-bromo-6-(1,1-dioxothiolan-3-yl)pyridazin-3-amine
PubChem CID117105019
Molecular FormulaC8H10BrN3O2S
Molecular Weight292.16 g/mol
Exact Mass290.97
IUPAC Name4-bromo-6-(1,1-dioxothiolan-3-yl)pyridazin-3-amine
SMILESNc1nnc(C2CCS(=O)(=O)C2)cc1Br
InChIInChI=1S/C8H10BrN3O2S/c9-6-3-7(11-12-8(6)10)5-1-2-15(13,14)4-5/h3,5H,1-2,4H2,(H2,10,12)
InChIKeyZBCCXVUNDDZLKO-UHFFFAOYSA-N
XLogP0.72
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.16
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-(1,1-dioxothiolan-3-yl)pyridazin-3-amine?
The IUPAC name of 4-bromo-6-(1,1-dioxothiolan-3-yl)pyridazin-3-amine (CID 117105019) is 4-bromo-6-(1,1-dioxothiolan-3-yl)pyridazin-3-amine.
What is the SMILES notation for 4-bromo-6-(1,1-dioxothiolan-3-yl)pyridazin-3-amine?
The canonical SMILES for 4-bromo-6-(1,1-dioxothiolan-3-yl)pyridazin-3-amine is Nc1nnc(C2CCS(=O)(=O)C2)cc1Br.
What is the InChIKey of 4-bromo-6-(1,1-dioxothiolan-3-yl)pyridazin-3-amine?
The InChIKey is ZBCCXVUNDDZLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN3O2S/c9-6-3-7(11-12-8(6)10)5-1-2-15(13,14)4-5/h3,5H,1-2,4H2,(H2,10,12).
What are the key properties of 4-bromo-6-(1,1-dioxothiolan-3-yl)pyridazin-3-amine?
4-bromo-6-(1,1-dioxothiolan-3-yl)pyridazin-3-amine has a molecular weight of 292.16 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-(1,1-dioxothiolan-3-yl)pyridazin-3-amine is sourced from PubChem (CID 117105019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).