1,3-dimethyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one

C7H7F3N2OS — CID 2758664

IUPAC1,3-dimethyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one
SMILESCn1c(C(F)(F)F)cc(=O)n(C)c1=S
InChIInChI=1S/C7H7F3N2OS/c1-11-4(7(8,9)10)3-5(13)12(2)6(11)14/h3H,1-2H3
InChIKeyUWKNJHRIYMVUFV-UHFFFAOYSA-N
MW224.21 g/mol
LogP1.47
Rot. Bonds

About 1,3-dimethyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one

1,3-dimethyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 2758664) has the molecular formula C7H7F3N2OS and a molecular weight of 224.21 g/mol. Its IUPAC name is 1,3-dimethyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name1,3-dimethyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID2758664
Molecular FormulaC7H7F3N2OS
Molecular Weight224.21 g/mol
Exact Mass224.02
IUPAC Name1,3-dimethyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one
SMILESCn1c(C(F)(F)F)cc(=O)n(C)c1=S
InChIInChI=1S/C7H7F3N2OS/c1-11-4(7(8,9)10)3-5(13)12(2)6(11)14/h3H,1-2H3
InChIKeyUWKNJHRIYMVUFV-UHFFFAOYSA-N
XLogP1.47
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,3-dimethyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one 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 1,3-dimethyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 1,3-dimethyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one (CID 2758664) is 1,3-dimethyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 1,3-dimethyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 1,3-dimethyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one is Cn1c(C(F)(F)F)cc(=O)n(C)c1=S.
What is the InChIKey of 1,3-dimethyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is UWKNJHRIYMVUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2OS/c1-11-4(7(8,9)10)3-5(13)12(2)6(11)14/h3H,1-2H3.
What are the key properties of 1,3-dimethyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one?
1,3-dimethyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 224.21 g/mol, XLogP of 1.47, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 2758664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).