1-methyl-6-pyrimidin-2-ylsulfanylindole-2,3-dione

C13H9N3O2S — CID 81309056

IUPAC1-methyl-6-pyrimidin-2-ylsulfanylindole-2,3-dione
SMILESCN1C(=O)C(=O)c2ccc(Sc3ncccn3)cc21
InChIInChI=1S/C13H9N3O2S/c1-16-10-7-8(19-13-14-5-2-6-15-13)3-4-9(10)11(17)12(16)18/h2-7H,1H3
InChIKeyAPGKAEYKOCABTP-UHFFFAOYSA-N
MW271.30 g/mol
LogP1.79
Rot. Bonds2

About 1-methyl-6-pyrimidin-2-ylsulfanylindole-2,3-dione

1-methyl-6-pyrimidin-2-ylsulfanylindole-2,3-dione (PubChem CID 81309056) has the molecular formula C13H9N3O2S and a molecular weight of 271.30 g/mol. Its IUPAC name is 1-methyl-6-pyrimidin-2-ylsulfanylindole-2,3-dione.

Molecular Properties

Compound Name1-methyl-6-pyrimidin-2-ylsulfanylindole-2,3-dione
PubChem CID81309056
Molecular FormulaC13H9N3O2S
Molecular Weight271.30 g/mol
Exact Mass271.04
IUPAC Name1-methyl-6-pyrimidin-2-ylsulfanylindole-2,3-dione
SMILESCN1C(=O)C(=O)c2ccc(Sc3ncccn3)cc21
InChIInChI=1S/C13H9N3O2S/c1-16-10-7-8(19-13-14-5-2-6-15-13)3-4-9(10)11(17)12(16)18/h2-7H,1H3
InChIKeyAPGKAEYKOCABTP-UHFFFAOYSA-N
XLogP1.79
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-pyrimidin-2-ylsulfanylindole-2,3-dione?
The IUPAC name of 1-methyl-6-pyrimidin-2-ylsulfanylindole-2,3-dione (CID 81309056) is 1-methyl-6-pyrimidin-2-ylsulfanylindole-2,3-dione.
What is the SMILES notation for 1-methyl-6-pyrimidin-2-ylsulfanylindole-2,3-dione?
The canonical SMILES for 1-methyl-6-pyrimidin-2-ylsulfanylindole-2,3-dione is CN1C(=O)C(=O)c2ccc(Sc3ncccn3)cc21.
What is the InChIKey of 1-methyl-6-pyrimidin-2-ylsulfanylindole-2,3-dione?
The InChIKey is APGKAEYKOCABTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O2S/c1-16-10-7-8(19-13-14-5-2-6-15-13)3-4-9(10)11(17)12(16)18/h2-7H,1H3.
What are the key properties of 1-methyl-6-pyrimidin-2-ylsulfanylindole-2,3-dione?
1-methyl-6-pyrimidin-2-ylsulfanylindole-2,3-dione has a molecular weight of 271.30 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-pyrimidin-2-ylsulfanylindole-2,3-dione is sourced from PubChem (CID 81309056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).