6-(2-sulfanylphenyl)-1H-pyrimidine-2,4-dione

C10H8N2O2S — CID 70626224

IUPAC6-(2-sulfanylphenyl)-1H-pyrimidine-2,4-dione
SMILESO=c1cc(-c2ccccc2S)[nH]c(=O)[nH]1
InChIInChI=1S/C10H8N2O2S/c13-9-5-7(11-10(14)12-9)6-3-1-2-4-8(6)15/h1-5,15H,(H2,11,12,13,14)
InChIKeyVCQQTOABIWABIK-UHFFFAOYSA-N
MW220.25 g/mol
LogP1.02
Rot. Bonds1

About 6-(2-sulfanylphenyl)-1H-pyrimidine-2,4-dione

6-(2-sulfanylphenyl)-1H-pyrimidine-2,4-dione (PubChem CID 70626224) has the molecular formula C10H8N2O2S and a molecular weight of 220.25 g/mol. Its IUPAC name is 6-(2-sulfanylphenyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-sulfanylphenyl)-1H-pyrimidine-2,4-dione
PubChem CID70626224
Molecular FormulaC10H8N2O2S
Molecular Weight220.25 g/mol
Exact Mass220.03
IUPAC Name6-(2-sulfanylphenyl)-1H-pyrimidine-2,4-dione
SMILESO=c1cc(-c2ccccc2S)[nH]c(=O)[nH]1
InChIInChI=1S/C10H8N2O2S/c13-9-5-7(11-10(14)12-9)6-3-1-2-4-8(6)15/h1-5,15H,(H2,11,12,13,14)
InChIKeyVCQQTOABIWABIK-UHFFFAOYSA-N
XLogP1.02
TPSA65.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-sulfanylphenyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(2-sulfanylphenyl)-1H-pyrimidine-2,4-dione (CID 70626224) is 6-(2-sulfanylphenyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2-sulfanylphenyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-sulfanylphenyl)-1H-pyrimidine-2,4-dione is O=c1cc(-c2ccccc2S)[nH]c(=O)[nH]1.
What is the InChIKey of 6-(2-sulfanylphenyl)-1H-pyrimidine-2,4-dione?
The InChIKey is VCQQTOABIWABIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2S/c13-9-5-7(11-10(14)12-9)6-3-1-2-4-8(6)15/h1-5,15H,(H2,11,12,13,14).
What are the key properties of 6-(2-sulfanylphenyl)-1H-pyrimidine-2,4-dione?
6-(2-sulfanylphenyl)-1H-pyrimidine-2,4-dione has a molecular weight of 220.25 g/mol, XLogP of 1.02, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-sulfanylphenyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 70626224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).