6-phenyl-3-(2-sulfanylethyl)-1H-pyrimidine-2,4-dione

C12H12N2O2S — CID 604958

IUPAC6-phenyl-3-(2-sulfanylethyl)-1H-pyrimidine-2,4-dione
SMILESO=c1cc(-c2ccccc2)[nH]c(=O)n1CCS
InChIInChI=1S/C12H12N2O2S/c15-11-8-10(9-4-2-1-3-5-9)13-12(16)14(11)6-7-17/h1-5,8,17H,6-7H2,(H,13,16)
InChIKeyCZMXKJINTZUCAJ-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.13
Rot. Bonds3

About 6-phenyl-3-(2-sulfanylethyl)-1H-pyrimidine-2,4-dione

6-phenyl-3-(2-sulfanylethyl)-1H-pyrimidine-2,4-dione (PubChem CID 604958) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 6-phenyl-3-(2-sulfanylethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-phenyl-3-(2-sulfanylethyl)-1H-pyrimidine-2,4-dione
PubChem CID604958
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name6-phenyl-3-(2-sulfanylethyl)-1H-pyrimidine-2,4-dione
SMILESO=c1cc(-c2ccccc2)[nH]c(=O)n1CCS
InChIInChI=1S/C12H12N2O2S/c15-11-8-10(9-4-2-1-3-5-9)13-12(16)14(11)6-7-17/h1-5,8,17H,6-7H2,(H,13,16)
InChIKeyCZMXKJINTZUCAJ-UHFFFAOYSA-N
XLogP1.13
TPSA54.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-phenyl-3-(2-sulfanylethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-phenyl-3-(2-sulfanylethyl)-1H-pyrimidine-2,4-dione (CID 604958) is 6-phenyl-3-(2-sulfanylethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-phenyl-3-(2-sulfanylethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-phenyl-3-(2-sulfanylethyl)-1H-pyrimidine-2,4-dione is O=c1cc(-c2ccccc2)[nH]c(=O)n1CCS.
What is the InChIKey of 6-phenyl-3-(2-sulfanylethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is CZMXKJINTZUCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c15-11-8-10(9-4-2-1-3-5-9)13-12(16)14(11)6-7-17/h1-5,8,17H,6-7H2,(H,13,16).
What are the key properties of 6-phenyl-3-(2-sulfanylethyl)-1H-pyrimidine-2,4-dione?
6-phenyl-3-(2-sulfanylethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 248.31 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-3-(2-sulfanylethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 604958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).