2-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)isoindole-1,3-dione

C13H9N3O3S — CID 62402735

IUPAC2-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)isoindole-1,3-dione
SMILESCN1C(=O)c2ccc(-n3ccc(=O)[nH]c3=S)cc2C1=O
InChIInChI=1S/C13H9N3O3S/c1-15-11(18)8-3-2-7(6-9(8)12(15)19)16-5-4-10(17)14-13(16)20/h2-6H,1H3,(H,14,17,20)
InChIKeyGRPAYEKSVWQSLD-UHFFFAOYSA-N
MW287.30 g/mol
LogP1.12
Rot. Bonds1

About 2-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)isoindole-1,3-dione

2-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)isoindole-1,3-dione (PubChem CID 62402735) has the molecular formula C13H9N3O3S and a molecular weight of 287.30 g/mol. Its IUPAC name is 2-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)isoindole-1,3-dione
PubChem CID62402735
Molecular FormulaC13H9N3O3S
Molecular Weight287.30 g/mol
Exact Mass287.04
IUPAC Name2-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)isoindole-1,3-dione
SMILESCN1C(=O)c2ccc(-n3ccc(=O)[nH]c3=S)cc2C1=O
InChIInChI=1S/C13H9N3O3S/c1-15-11(18)8-3-2-7(6-9(8)12(15)19)16-5-4-10(17)14-13(16)20/h2-6H,1H3,(H,14,17,20)
InChIKeyGRPAYEKSVWQSLD-UHFFFAOYSA-N
XLogP1.12
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)isoindole-1,3-dione?
The IUPAC name of 2-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)isoindole-1,3-dione (CID 62402735) is 2-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)isoindole-1,3-dione?
The canonical SMILES for 2-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)isoindole-1,3-dione is CN1C(=O)c2ccc(-n3ccc(=O)[nH]c3=S)cc2C1=O.
What is the InChIKey of 2-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)isoindole-1,3-dione?
The InChIKey is GRPAYEKSVWQSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3S/c1-15-11(18)8-3-2-7(6-9(8)12(15)19)16-5-4-10(17)14-13(16)20/h2-6H,1H3,(H,14,17,20).
What are the key properties of 2-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)isoindole-1,3-dione?
2-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)isoindole-1,3-dione has a molecular weight of 287.30 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)isoindole-1,3-dione is sourced from PubChem (CID 62402735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).