4-bromo-5-[(2-methylthiolan-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one

C13H16BrN3OS — CID 114440527

IUPAC4-bromo-5-[(2-methylthiolan-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NCC2(C)CCCS2)c(Br)c1=O
InChIInChI=1S/C13H16BrN3OS/c1-3-6-17-12(18)11(14)10(8-16-17)15-9-13(2)5-4-7-19-13/h1,8,15H,4-7,9H2,2H3
InChIKeySTPVACDWJPQNMK-UHFFFAOYSA-N
MW342.26 g/mol
LogP2.34
Rot. Bonds4

About 4-bromo-5-[(2-methylthiolan-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one

4-bromo-5-[(2-methylthiolan-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one (PubChem CID 114440527) has the molecular formula C13H16BrN3OS and a molecular weight of 342.26 g/mol. Its IUPAC name is 4-bromo-5-[(2-methylthiolan-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(2-methylthiolan-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
PubChem CID114440527
Molecular FormulaC13H16BrN3OS
Molecular Weight342.26 g/mol
Exact Mass341.02
IUPAC Name4-bromo-5-[(2-methylthiolan-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NCC2(C)CCCS2)c(Br)c1=O
InChIInChI=1S/C13H16BrN3OS/c1-3-6-17-12(18)11(14)10(8-16-17)15-9-13(2)5-4-7-19-13/h1,8,15H,4-7,9H2,2H3
InChIKeySTPVACDWJPQNMK-UHFFFAOYSA-N
XLogP2.34
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(2-methylthiolan-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(2-methylthiolan-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one (CID 114440527) is 4-bromo-5-[(2-methylthiolan-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(2-methylthiolan-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(2-methylthiolan-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one is C#CCn1ncc(NCC2(C)CCCS2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(2-methylthiolan-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one?
The InChIKey is STPVACDWJPQNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3OS/c1-3-6-17-12(18)11(14)10(8-16-17)15-9-13(2)5-4-7-19-13/h1,8,15H,4-7,9H2,2H3.
What are the key properties of 4-bromo-5-[(2-methylthiolan-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one?
4-bromo-5-[(2-methylthiolan-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one has a molecular weight of 342.26 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(2-methylthiolan-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one is sourced from PubChem (CID 114440527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).