4-bromo-5-[(1-oxothian-4-yl)amino]-2-prop-2-enylpyridazin-3-one

C12H16BrN3O2S — CID 114442367

IUPAC4-bromo-5-[(1-oxothian-4-yl)amino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NC2CCS(=O)CC2)c(Br)c1=O
InChIInChI=1S/C12H16BrN3O2S/c1-2-5-16-12(17)11(13)10(8-14-16)15-9-3-6-19(18)7-4-9/h2,8-9,15H,1,3-7H2
InChIKeyVADBQVABARQGQF-UHFFFAOYSA-N
MW346.25 g/mol
LogP1.51
Rot. Bonds4

About 4-bromo-5-[(1-oxothian-4-yl)amino]-2-prop-2-enylpyridazin-3-one

4-bromo-5-[(1-oxothian-4-yl)amino]-2-prop-2-enylpyridazin-3-one (PubChem CID 114442367) has the molecular formula C12H16BrN3O2S and a molecular weight of 346.25 g/mol. Its IUPAC name is 4-bromo-5-[(1-oxothian-4-yl)amino]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(1-oxothian-4-yl)amino]-2-prop-2-enylpyridazin-3-one
PubChem CID114442367
Molecular FormulaC12H16BrN3O2S
Molecular Weight346.25 g/mol
Exact Mass345.01
IUPAC Name4-bromo-5-[(1-oxothian-4-yl)amino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NC2CCS(=O)CC2)c(Br)c1=O
InChIInChI=1S/C12H16BrN3O2S/c1-2-5-16-12(17)11(13)10(8-14-16)15-9-3-6-19(18)7-4-9/h2,8-9,15H,1,3-7H2
InChIKeyVADBQVABARQGQF-UHFFFAOYSA-N
XLogP1.51
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 51.51
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-(cyclobutylamino)-2-prop-2-enylpyridazin-3-one
CID 114437022
4-bromo-5-[(3,3-dimethylcyclopentyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114548054
4-bromo-5-(2,3-dihydro-1H-inden-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 107850738
4-bromo-5-[(6-oxopiperidin-3-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 114437939
5-[(2-aminocyclopropyl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114443890
4-bromo-5-[(2-methylpiperidin-4-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 106996090
5-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114440645
4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114441391
4-bromo-5-[(4-methylcyclohexyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114437677
4-chloro-5-(cyclohexylamino)-2-prop-2-enylpyridazin-3-one
CID 114431194
4-bromo-5-(but-3-enylamino)-2-prop-2-enylpyridazin-3-one
CID 114441999
4-bromo-2-prop-2-enyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyridazin-3-one
CID 114437396

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(1-oxothian-4-yl)amino]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(1-oxothian-4-yl)amino]-2-prop-2-enylpyridazin-3-one (CID 114442367) is 4-bromo-5-[(1-oxothian-4-yl)amino]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(1-oxothian-4-yl)amino]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(1-oxothian-4-yl)amino]-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NC2CCS(=O)CC2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(1-oxothian-4-yl)amino]-2-prop-2-enylpyridazin-3-one?
The InChIKey is VADBQVABARQGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2S/c1-2-5-16-12(17)11(13)10(8-14-16)15-9-3-6-19(18)7-4-9/h2,8-9,15H,1,3-7H2.
What are the key properties of 4-bromo-5-[(1-oxothian-4-yl)amino]-2-prop-2-enylpyridazin-3-one?
4-bromo-5-[(1-oxothian-4-yl)amino]-2-prop-2-enylpyridazin-3-one has a molecular weight of 346.25 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(1-oxothian-4-yl)amino]-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114442367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).