2-benzylsulfanyl-1H-pyrimidine-4,6-dione

C11H10N2O2S — CID 4235692

IUPAC2-benzylsulfanyl-1H-pyrimidine-4,6-dione
SMILESO=C1CC(=O)NC(SCc2ccccc2)=N1
InChIInChI=1S/C11H10N2O2S/c14-9-6-10(15)13-11(12-9)16-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13,14,15)
InChIKeyWKGDMRROXRKTCE-UHFFFAOYSA-N
MW234.28 g/mol
LogP1.32
Rot. Bonds2

About 2-benzylsulfanyl-1H-pyrimidine-4,6-dione

2-benzylsulfanyl-1H-pyrimidine-4,6-dione (PubChem CID 4235692) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is 2-benzylsulfanyl-1H-pyrimidine-4,6-dione.

Molecular Properties

Compound Name2-benzylsulfanyl-1H-pyrimidine-4,6-dione
PubChem CID4235692
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name2-benzylsulfanyl-1H-pyrimidine-4,6-dione
SMILESO=C1CC(=O)NC(SCc2ccccc2)=N1
InChIInChI=1S/C11H10N2O2S/c14-9-6-10(15)13-11(12-9)16-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13,14,15)
InChIKeyWKGDMRROXRKTCE-UHFFFAOYSA-N
XLogP1.32
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1H-pyrimidine-4,6-dione?
The IUPAC name of 2-benzylsulfanyl-1H-pyrimidine-4,6-dione (CID 4235692) is 2-benzylsulfanyl-1H-pyrimidine-4,6-dione.
What is the SMILES notation for 2-benzylsulfanyl-1H-pyrimidine-4,6-dione?
The canonical SMILES for 2-benzylsulfanyl-1H-pyrimidine-4,6-dione is O=C1CC(=O)NC(SCc2ccccc2)=N1.
What is the InChIKey of 2-benzylsulfanyl-1H-pyrimidine-4,6-dione?
The InChIKey is WKGDMRROXRKTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c14-9-6-10(15)13-11(12-9)16-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13,14,15).
What are the key properties of 2-benzylsulfanyl-1H-pyrimidine-4,6-dione?
2-benzylsulfanyl-1H-pyrimidine-4,6-dione has a molecular weight of 234.28 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1H-pyrimidine-4,6-dione is sourced from PubChem (CID 4235692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).