2-methylsulfanyl-3-(4-methyl-2H-thiophen-2-id-3-yl)-6-(trifluoromethyl)pyrimidin-4-one

C11H8F3N2OS2- — CID 157347413

IUPAC2-methylsulfanyl-3-(4-methyl-2H-thiophen-2-id-3-yl)-6-(trifluoromethyl)pyrimidin-4-one
SMILESCSc1nc(C(F)(F)F)cc(=O)n1-c1[c-]scc1C
InChIInChI=1S/C11H8F3N2OS2/c1-6-4-19-5-7(6)16-9(17)3-8(11(12,13)14)15-10(16)18-2/h3-4H,1-2H3/q-1
InChIKeyBHDCQEGDBUZFMR-UHFFFAOYSA-N
MW305.33 g/mol
LogP3.14
Rot. Bonds2

About 2-methylsulfanyl-3-(4-methyl-2H-thiophen-2-id-3-yl)-6-(trifluoromethyl)pyrimidin-4-one

2-methylsulfanyl-3-(4-methyl-2H-thiophen-2-id-3-yl)-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 157347413) has the molecular formula C11H8F3N2OS2- and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-methylsulfanyl-3-(4-methyl-2H-thiophen-2-id-3-yl)-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-methylsulfanyl-3-(4-methyl-2H-thiophen-2-id-3-yl)-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID157347413
Molecular FormulaC11H8F3N2OS2-
Molecular Weight305.33 g/mol
Exact Mass305.00
IUPAC Name2-methylsulfanyl-3-(4-methyl-2H-thiophen-2-id-3-yl)-6-(trifluoromethyl)pyrimidin-4-one
SMILESCSc1nc(C(F)(F)F)cc(=O)n1-c1[c-]scc1C
InChIInChI=1S/C11H8F3N2OS2/c1-6-4-19-5-7(6)16-9(17)3-8(11(12,13)14)15-10(16)18-2/h3-4H,1-2H3/q-1
InChIKeyBHDCQEGDBUZFMR-UHFFFAOYSA-N
XLogP3.14
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3-(4-methyl-2H-thiophen-2-id-3-yl)-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 2-methylsulfanyl-3-(4-methyl-2H-thiophen-2-id-3-yl)-6-(trifluoromethyl)pyrimidin-4-one (CID 157347413) is 2-methylsulfanyl-3-(4-methyl-2H-thiophen-2-id-3-yl)-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 2-methylsulfanyl-3-(4-methyl-2H-thiophen-2-id-3-yl)-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 2-methylsulfanyl-3-(4-methyl-2H-thiophen-2-id-3-yl)-6-(trifluoromethyl)pyrimidin-4-one is CSc1nc(C(F)(F)F)cc(=O)n1-c1[c-]scc1C.
What is the InChIKey of 2-methylsulfanyl-3-(4-methyl-2H-thiophen-2-id-3-yl)-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is BHDCQEGDBUZFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N2OS2/c1-6-4-19-5-7(6)16-9(17)3-8(11(12,13)14)15-10(16)18-2/h3-4H,1-2H3/q-1.
What are the key properties of 2-methylsulfanyl-3-(4-methyl-2H-thiophen-2-id-3-yl)-6-(trifluoromethyl)pyrimidin-4-one?
2-methylsulfanyl-3-(4-methyl-2H-thiophen-2-id-3-yl)-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 305.33 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-(4-methyl-2H-thiophen-2-id-3-yl)-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 157347413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).