5-benzylsulfanyl-1H-pyrimidine-2,4-dione

C11H10N2O2S — CID 95562482

IUPAC5-benzylsulfanyl-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(SCc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C11H10N2O2S/c14-10-9(6-12-11(15)13-10)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H2,12,13,14,15)
InChIKeyPXWJSJIDJYAYRB-UHFFFAOYSA-N
MW234.28 g/mol
LogP1.36
Rot. Bonds3

About 5-benzylsulfanyl-1H-pyrimidine-2,4-dione

5-benzylsulfanyl-1H-pyrimidine-2,4-dione (PubChem CID 95562482) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is 5-benzylsulfanyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-benzylsulfanyl-1H-pyrimidine-2,4-dione
PubChem CID95562482
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name5-benzylsulfanyl-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(SCc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C11H10N2O2S/c14-10-9(6-12-11(15)13-10)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H2,12,13,14,15)
InChIKeyPXWJSJIDJYAYRB-UHFFFAOYSA-N
XLogP1.36
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-benzylsulfanyl-1H-pyrimidine-2,4-dione (CID 95562482) is 5-benzylsulfanyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-benzylsulfanyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-benzylsulfanyl-1H-pyrimidine-2,4-dione is O=c1[nH]cc(SCc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 5-benzylsulfanyl-1H-pyrimidine-2,4-dione?
The InChIKey is PXWJSJIDJYAYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c14-10-9(6-12-11(15)13-10)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H2,12,13,14,15).
What are the key properties of 5-benzylsulfanyl-1H-pyrimidine-2,4-dione?
5-benzylsulfanyl-1H-pyrimidine-2,4-dione has a molecular weight of 234.28 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 95562482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).