4-bromo-2-propan-2-yl-5-(2-thiomorpholin-4-ylethylamino)pyridazin-3-one

C13H21BrN4OS — CID 106326018

IUPAC4-bromo-2-propan-2-yl-5-(2-thiomorpholin-4-ylethylamino)pyridazin-3-one
SMILESCC(C)n1ncc(NCCN2CCSCC2)c(Br)c1=O
InChIInChI=1S/C13H21BrN4OS/c1-10(2)18-13(19)12(14)11(9-16-18)15-3-4-17-5-7-20-8-6-17/h9-10,15H,3-8H2,1-2H3
InChIKeyDXIVVJGBBDNTRD-UHFFFAOYSA-N
MW361.31 g/mol
LogP2.05
Rot. Bonds5

About 4-bromo-2-propan-2-yl-5-(2-thiomorpholin-4-ylethylamino)pyridazin-3-one

4-bromo-2-propan-2-yl-5-(2-thiomorpholin-4-ylethylamino)pyridazin-3-one (PubChem CID 106326018) has the molecular formula C13H21BrN4OS and a molecular weight of 361.31 g/mol. Its IUPAC name is 4-bromo-2-propan-2-yl-5-(2-thiomorpholin-4-ylethylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-propan-2-yl-5-(2-thiomorpholin-4-ylethylamino)pyridazin-3-one
PubChem CID106326018
Molecular FormulaC13H21BrN4OS
Molecular Weight361.31 g/mol
Exact Mass360.06
IUPAC Name4-bromo-2-propan-2-yl-5-(2-thiomorpholin-4-ylethylamino)pyridazin-3-one
SMILESCC(C)n1ncc(NCCN2CCSCC2)c(Br)c1=O
InChIInChI=1S/C13H21BrN4OS/c1-10(2)18-13(19)12(14)11(9-16-18)15-3-4-17-5-7-20-8-6-17/h9-10,15H,3-8H2,1-2H3
InChIKeyDXIVVJGBBDNTRD-UHFFFAOYSA-N
XLogP2.05
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-2-propan-2-yl-5-(2-pyrrolidin-1-ylethylamino)pyridazin-3-one
CID 114437350
4-bromo-5-[2-(4-methylpiperazin-1-yl)ethylamino]-2-propan-2-ylpyridazin-3-one
CID 114434164
4-bromo-2-ethyl-5-(2-thiomorpholin-4-ylethylamino)pyridazin-3-one
CID 106325882
4-bromo-5-(3-morpholin-4-ylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114432947
4-bromo-2-(2-hydroxyethyl)-5-(2-thiomorpholin-4-ylethylamino)pyridazin-3-one
CID 106325980
4-bromo-2-(cyclopropylmethyl)-5-(2-thiomorpholin-4-ylethylamino)pyridazin-3-one
CID 106325934
5-(3-aminopropylamino)-4-bromo-2-propan-2-ylpyridazin-3-one
CID 114444481
4-bromo-5-(2,2-dimethylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114434796
4-bromo-5-(4-methoxybutylamino)-2-propan-2-ylpyridazin-3-one
CID 114436294
4-bromo-2-propan-2-yl-5-(prop-2-ynylamino)pyridazin-3-one
CID 114436905
5-[2-(azepan-1-yl)ethylamino]-4-bromo-2-methylpyridazin-3-one
CID 115624040
4-bromo-5-(3-methylsulfonylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114434481

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-propan-2-yl-5-(2-thiomorpholin-4-ylethylamino)pyridazin-3-one?
The IUPAC name of 4-bromo-2-propan-2-yl-5-(2-thiomorpholin-4-ylethylamino)pyridazin-3-one (CID 106326018) is 4-bromo-2-propan-2-yl-5-(2-thiomorpholin-4-ylethylamino)pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-propan-2-yl-5-(2-thiomorpholin-4-ylethylamino)pyridazin-3-one?
The canonical SMILES for 4-bromo-2-propan-2-yl-5-(2-thiomorpholin-4-ylethylamino)pyridazin-3-one is CC(C)n1ncc(NCCN2CCSCC2)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-propan-2-yl-5-(2-thiomorpholin-4-ylethylamino)pyridazin-3-one?
The InChIKey is DXIVVJGBBDNTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4OS/c1-10(2)18-13(19)12(14)11(9-16-18)15-3-4-17-5-7-20-8-6-17/h9-10,15H,3-8H2,1-2H3.
What are the key properties of 4-bromo-2-propan-2-yl-5-(2-thiomorpholin-4-ylethylamino)pyridazin-3-one?
4-bromo-2-propan-2-yl-5-(2-thiomorpholin-4-ylethylamino)pyridazin-3-one has a molecular weight of 361.31 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-propan-2-yl-5-(2-thiomorpholin-4-ylethylamino)pyridazin-3-one is sourced from PubChem (CID 106326018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).