4-bromo-5-(2-methylsulfanylethylamino)-2-prop-2-enylpyridazin-3-one

C10H14BrN3OS — CID 114438269

IUPAC4-bromo-5-(2-methylsulfanylethylamino)-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCCSC)c(Br)c1=O
InChIInChI=1S/C10H14BrN3OS/c1-3-5-14-10(15)9(11)8(7-13-14)12-4-6-16-2/h3,7,12H,1,4-6H2,2H3
InChIKeyRMCCNTBILPUZQI-UHFFFAOYSA-N
MW304.21 g/mol
LogP1.97
Rot. Bonds6

About 4-bromo-5-(2-methylsulfanylethylamino)-2-prop-2-enylpyridazin-3-one

4-bromo-5-(2-methylsulfanylethylamino)-2-prop-2-enylpyridazin-3-one (PubChem CID 114438269) has the molecular formula C10H14BrN3OS and a molecular weight of 304.21 g/mol. Its IUPAC name is 4-bromo-5-(2-methylsulfanylethylamino)-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(2-methylsulfanylethylamino)-2-prop-2-enylpyridazin-3-one
PubChem CID114438269
Molecular FormulaC10H14BrN3OS
Molecular Weight304.21 g/mol
Exact Mass303.00
IUPAC Name4-bromo-5-(2-methylsulfanylethylamino)-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCCSC)c(Br)c1=O
InChIInChI=1S/C10H14BrN3OS/c1-3-5-14-10(15)9(11)8(7-13-14)12-4-6-16-2/h3,7,12H,1,4-6H2,2H3
InChIKeyRMCCNTBILPUZQI-UHFFFAOYSA-N
XLogP1.97
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-(but-3-enylamino)-2-prop-2-enylpyridazin-3-one
CID 114441999
4-bromo-5-[2-(ethylamino)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114444573
4-bromo-5-[2-(propan-2-ylamino)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114444619
4-bromo-5-(3-hydroxybutylamino)-2-prop-2-enylpyridazin-3-one
CID 114439102
5-(2-aminopropylamino)-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114445145
4-bromo-5-[2-(2-methylprop-2-enoxy)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114468718
4-bromo-5-[2-(1H-imidazol-5-yl)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114439378
4-bromo-5-(2-methylbutylamino)-2-prop-2-enylpyridazin-3-one
CID 114437359
4-bromo-5-[2-(4-chlorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114435198
4-bromo-5-[(4-methylphenyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114432615
4-bromo-5-(2-morpholin-4-ylethylamino)-2-prop-2-enylpyridazin-3-one
CID 114432525
4-bromo-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-prop-2-enylpyridazin-3-one
CID 106257748

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(2-methylsulfanylethylamino)-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-bromo-5-(2-methylsulfanylethylamino)-2-prop-2-enylpyridazin-3-one (CID 114438269) is 4-bromo-5-(2-methylsulfanylethylamino)-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(2-methylsulfanylethylamino)-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-(2-methylsulfanylethylamino)-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NCCSC)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-(2-methylsulfanylethylamino)-2-prop-2-enylpyridazin-3-one?
The InChIKey is RMCCNTBILPUZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3OS/c1-3-5-14-10(15)9(11)8(7-13-14)12-4-6-16-2/h3,7,12H,1,4-6H2,2H3.
What are the key properties of 4-bromo-5-(2-methylsulfanylethylamino)-2-prop-2-enylpyridazin-3-one?
4-bromo-5-(2-methylsulfanylethylamino)-2-prop-2-enylpyridazin-3-one has a molecular weight of 304.21 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2-methylsulfanylethylamino)-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114438269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).