3-ethyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one

C7H7F3N2OS — CID 1480557

IUPAC3-ethyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one
SMILESCCn1c(=O)cc(C(F)(F)F)[nH]c1=S
InChIInChI=1S/C7H7F3N2OS/c1-2-12-5(13)3-4(7(8,9)10)11-6(12)14/h3H,2H2,1H3,(H,11,14)
InChIKeyPADFNIWMMUOKTB-UHFFFAOYSA-N
MW224.21 g/mol
LogP1.94
Rot. Bonds1

About 3-ethyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one

3-ethyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one (PubChem CID 1480557) has the molecular formula C7H7F3N2OS and a molecular weight of 224.21 g/mol. Its IUPAC name is 3-ethyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one
PubChem CID1480557
Molecular FormulaC7H7F3N2OS
Molecular Weight224.21 g/mol
Exact Mass224.02
IUPAC Name3-ethyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one
SMILESCCn1c(=O)cc(C(F)(F)F)[nH]c1=S
InChIInChI=1S/C7H7F3N2OS/c1-2-12-5(13)3-4(7(8,9)10)11-6(12)14/h3H,2H2,1H3,(H,11,14)
InChIKeyPADFNIWMMUOKTB-UHFFFAOYSA-N
XLogP1.94
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one?
The IUPAC name of 3-ethyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one (CID 1480557) is 3-ethyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one?
The canonical SMILES for 3-ethyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one is CCn1c(=O)cc(C(F)(F)F)[nH]c1=S.
What is the InChIKey of 3-ethyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one?
The InChIKey is PADFNIWMMUOKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2OS/c1-2-12-5(13)3-4(7(8,9)10)11-6(12)14/h3H,2H2,1H3,(H,11,14).
What are the key properties of 3-ethyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one?
3-ethyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one has a molecular weight of 224.21 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one is sourced from PubChem (CID 1480557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).