1-ethyl-6-phenylsulfanylpyrimidine-2,4-dione

C12H12N2O2S — CID 67615670

IUPAC1-ethyl-6-phenylsulfanylpyrimidine-2,4-dione
SMILESCCn1c(Sc2ccccc2)cc(=O)[nH]c1=O
InChIInChI=1S/C12H12N2O2S/c1-2-14-11(8-10(15)13-12(14)16)17-9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,13,15,16)
InChIKeyILSAXBVHOFATFU-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.71
Rot. Bonds3

About 1-ethyl-6-phenylsulfanylpyrimidine-2,4-dione

1-ethyl-6-phenylsulfanylpyrimidine-2,4-dione (PubChem CID 67615670) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 1-ethyl-6-phenylsulfanylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-ethyl-6-phenylsulfanylpyrimidine-2,4-dione
PubChem CID67615670
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name1-ethyl-6-phenylsulfanylpyrimidine-2,4-dione
SMILESCCn1c(Sc2ccccc2)cc(=O)[nH]c1=O
InChIInChI=1S/C12H12N2O2S/c1-2-14-11(8-10(15)13-12(14)16)17-9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,13,15,16)
InChIKeyILSAXBVHOFATFU-UHFFFAOYSA-N
XLogP1.71
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-phenylsulfanylpyrimidine-2,4-dione?
The IUPAC name of 1-ethyl-6-phenylsulfanylpyrimidine-2,4-dione (CID 67615670) is 1-ethyl-6-phenylsulfanylpyrimidine-2,4-dione.
What is the SMILES notation for 1-ethyl-6-phenylsulfanylpyrimidine-2,4-dione?
The canonical SMILES for 1-ethyl-6-phenylsulfanylpyrimidine-2,4-dione is CCn1c(Sc2ccccc2)cc(=O)[nH]c1=O.
What is the InChIKey of 1-ethyl-6-phenylsulfanylpyrimidine-2,4-dione?
The InChIKey is ILSAXBVHOFATFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-2-14-11(8-10(15)13-12(14)16)17-9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,13,15,16).
What are the key properties of 1-ethyl-6-phenylsulfanylpyrimidine-2,4-dione?
1-ethyl-6-phenylsulfanylpyrimidine-2,4-dione has a molecular weight of 248.31 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-phenylsulfanylpyrimidine-2,4-dione is sourced from PubChem (CID 67615670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).