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

C9H12BrN3O2S — CID 117105156

IUPAC4-bromo-6-(1,1-dioxothian-4-yl)pyridazin-3-amine
SMILESNc1nnc(C2CCS(=O)(=O)CC2)cc1Br
InChIInChI=1S/C9H12BrN3O2S/c10-7-5-8(12-13-9(7)11)6-1-3-16(14,15)4-2-6/h5-6H,1-4H2,(H2,11,13)
InChIKeyZUKCLSKJHXZENA-UHFFFAOYSA-N
MW306.19 g/mol
LogP1.11
Rot. Bonds1

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

4-bromo-6-(1,1-dioxothian-4-yl)pyridazin-3-amine (PubChem CID 117105156) has the molecular formula C9H12BrN3O2S and a molecular weight of 306.19 g/mol. Its IUPAC name is 4-bromo-6-(1,1-dioxothian-4-yl)pyridazin-3-amine.

Molecular Properties

Compound Name4-bromo-6-(1,1-dioxothian-4-yl)pyridazin-3-amine
PubChem CID117105156
Molecular FormulaC9H12BrN3O2S
Molecular Weight306.19 g/mol
Exact Mass304.98
IUPAC Name4-bromo-6-(1,1-dioxothian-4-yl)pyridazin-3-amine
SMILESNc1nnc(C2CCS(=O)(=O)CC2)cc1Br
InChIInChI=1S/C9H12BrN3O2S/c10-7-5-8(12-13-9(7)11)6-1-3-16(14,15)4-2-6/h5-6H,1-4H2,(H2,11,13)
InChIKeyZUKCLSKJHXZENA-UHFFFAOYSA-N
XLogP1.11
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-5H,7H,8H-6lambda6-thiopyrano[4,3-c]pyridazine-6,6-dione
CID 62784591
6-(1,1-Dioxothiolan-3-yl)pyridazin-3-amine
CID 117105007
4-Bromo-6-(1,1-dioxothiolan-3-yl)pyridazin-3-amine
CID 117105019
4-Bromo-6-(thiolan-3-yl)pyridazin-3-amine
CID 117105035
6-(1,1-Dioxothian-4-yl)pyridazin-3-amine
CID 117105144
6-(1,1-Dioxothian-4-yl)pyridazine-3,4-diamine
CID 117105148
4-Chloro-6-(1,1-dioxothian-4-yl)pyridazin-3-amine
CID 117105152
4-(5-Bromopyridazin-3-yl)thiane 1,1-dioxide
CID 117105155
4-(5-Bromo-6-chloropyridazin-3-yl)thiane 1,1-dioxide
CID 117105158
6-(Thian-4-yl)pyridazin-3-amine
CID 117105160
4-Bromo-6-(thian-4-yl)pyridazin-3-amine
CID 117105172
6-[(1,1-Dioxothiolan-3-yl)methyl]pyridazin-3-amine
CID 117105276

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-(1,1-dioxothian-4-yl)pyridazin-3-amine?
The IUPAC name of 4-bromo-6-(1,1-dioxothian-4-yl)pyridazin-3-amine (CID 117105156) is 4-bromo-6-(1,1-dioxothian-4-yl)pyridazin-3-amine.
What is the SMILES notation for 4-bromo-6-(1,1-dioxothian-4-yl)pyridazin-3-amine?
The canonical SMILES for 4-bromo-6-(1,1-dioxothian-4-yl)pyridazin-3-amine is Nc1nnc(C2CCS(=O)(=O)CC2)cc1Br.
What is the InChIKey of 4-bromo-6-(1,1-dioxothian-4-yl)pyridazin-3-amine?
The InChIKey is ZUKCLSKJHXZENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O2S/c10-7-5-8(12-13-9(7)11)6-1-3-16(14,15)4-2-6/h5-6H,1-4H2,(H2,11,13).
What are the key properties of 4-bromo-6-(1,1-dioxothian-4-yl)pyridazin-3-amine?
4-bromo-6-(1,1-dioxothian-4-yl)pyridazin-3-amine has a molecular weight of 306.19 g/mol, XLogP of 1.11, 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-dioxothian-4-yl)pyridazin-3-amine is sourced from PubChem (CID 117105156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).