4-bromo-2-prop-2-enyl-5-(thian-2-ylmethylamino)pyridazin-3-one

C13H18BrN3OS — CID 114440415

IUPAC4-bromo-2-prop-2-enyl-5-(thian-2-ylmethylamino)pyridazin-3-one
SMILESC=CCn1ncc(NCC2CCCCS2)c(Br)c1=O
InChIInChI=1S/C13H18BrN3OS/c1-2-6-17-13(18)12(14)11(9-16-17)15-8-10-5-3-4-7-19-10/h2,9-10,15H,1,3-8H2
InChIKeyXFURIGSUFXBVEP-UHFFFAOYSA-N
MW344.28 g/mol
LogP2.89
Rot. Bonds5

About 4-bromo-2-prop-2-enyl-5-(thian-2-ylmethylamino)pyridazin-3-one

4-bromo-2-prop-2-enyl-5-(thian-2-ylmethylamino)pyridazin-3-one (PubChem CID 114440415) has the molecular formula C13H18BrN3OS and a molecular weight of 344.28 g/mol. Its IUPAC name is 4-bromo-2-prop-2-enyl-5-(thian-2-ylmethylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-prop-2-enyl-5-(thian-2-ylmethylamino)pyridazin-3-one
PubChem CID114440415
Molecular FormulaC13H18BrN3OS
Molecular Weight344.28 g/mol
Exact Mass343.04
IUPAC Name4-bromo-2-prop-2-enyl-5-(thian-2-ylmethylamino)pyridazin-3-one
SMILESC=CCn1ncc(NCC2CCCCS2)c(Br)c1=O
InChIInChI=1S/C13H18BrN3OS/c1-2-6-17-13(18)12(14)11(9-16-17)15-8-10-5-3-4-7-19-10/h2,9-10,15H,1,3-8H2
InChIKeyXFURIGSUFXBVEP-UHFFFAOYSA-N
XLogP2.89
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-bromo-5-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-prop-2-enylpyridazin-3-one
CID 114439667
4-bromo-5-[(1-methylpiperidin-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114436257
4-bromo-5-[(4-methylcyclohexyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114437677
4-bromo-5-(cyclobutylamino)-2-prop-2-enylpyridazin-3-one
CID 114437022
4-bromo-5-(but-3-enylamino)-2-prop-2-enylpyridazin-3-one
CID 114441999
4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114441391
4-bromo-5-[2-(propan-2-ylamino)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114444619
5-(2-aminopropylamino)-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114445145
4-bromo-5-(2-methylsulfanylethylamino)-2-prop-2-enylpyridazin-3-one
CID 114438269
5-[(2-aminocyclopropyl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114443890
4-bromo-5-(2-morpholin-4-ylethylamino)-2-prop-2-enylpyridazin-3-one
CID 114432525
4-bromo-2-prop-2-enyl-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one
CID 114445060

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-prop-2-enyl-5-(thian-2-ylmethylamino)pyridazin-3-one?
The IUPAC name of 4-bromo-2-prop-2-enyl-5-(thian-2-ylmethylamino)pyridazin-3-one (CID 114440415) is 4-bromo-2-prop-2-enyl-5-(thian-2-ylmethylamino)pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-prop-2-enyl-5-(thian-2-ylmethylamino)pyridazin-3-one?
The canonical SMILES for 4-bromo-2-prop-2-enyl-5-(thian-2-ylmethylamino)pyridazin-3-one is C=CCn1ncc(NCC2CCCCS2)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-prop-2-enyl-5-(thian-2-ylmethylamino)pyridazin-3-one?
The InChIKey is XFURIGSUFXBVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3OS/c1-2-6-17-13(18)12(14)11(9-16-17)15-8-10-5-3-4-7-19-10/h2,9-10,15H,1,3-8H2.
What are the key properties of 4-bromo-2-prop-2-enyl-5-(thian-2-ylmethylamino)pyridazin-3-one?
4-bromo-2-prop-2-enyl-5-(thian-2-ylmethylamino)pyridazin-3-one has a molecular weight of 344.28 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-prop-2-enyl-5-(thian-2-ylmethylamino)pyridazin-3-one is sourced from PubChem (CID 114440415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).