3-(3-sulfanylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

C11H7F3N2O2S — CID 135205902

IUPAC3-(3-sulfanylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESO=c1cc(C(F)(F)F)[nH]c(=O)n1-c1cccc(S)c1
InChIInChI=1S/C11H7F3N2O2S/c12-11(13,14)8-5-9(17)16(10(18)15-8)6-2-1-3-7(19)4-6/h1-5,19H,(H,15,18)
InChIKeyMKOCTPBNUDTBDE-UHFFFAOYSA-N
MW288.25 g/mol
LogP1.83
Rot. Bonds1

About 3-(3-sulfanylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

3-(3-sulfanylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (PubChem CID 135205902) has the molecular formula C11H7F3N2O2S and a molecular weight of 288.25 g/mol. Its IUPAC name is 3-(3-sulfanylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(3-sulfanylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
PubChem CID135205902
Molecular FormulaC11H7F3N2O2S
Molecular Weight288.25 g/mol
Exact Mass288.02
IUPAC Name3-(3-sulfanylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESO=c1cc(C(F)(F)F)[nH]c(=O)n1-c1cccc(S)c1
InChIInChI=1S/C11H7F3N2O2S/c12-11(13,14)8-5-9(17)16(10(18)15-8)6-2-1-3-7(19)4-6/h1-5,19H,(H,15,18)
InChIKeyMKOCTPBNUDTBDE-UHFFFAOYSA-N
XLogP1.83
TPSA54.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3-sulfanylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-sulfanylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-(3-sulfanylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (CID 135205902) is 3-(3-sulfanylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-(3-sulfanylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-(3-sulfanylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is O=c1cc(C(F)(F)F)[nH]c(=O)n1-c1cccc(S)c1.
What is the InChIKey of 3-(3-sulfanylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is MKOCTPBNUDTBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O2S/c12-11(13,14)8-5-9(17)16(10(18)15-8)6-2-1-3-7(19)4-6/h1-5,19H,(H,15,18).
What are the key properties of 3-(3-sulfanylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
3-(3-sulfanylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 288.25 g/mol, XLogP of 1.83, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-sulfanylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 135205902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).