5-methyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one

C6H5F3N2OS — CID 19821803

IUPAC5-methyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one
SMILESCc1c(C(F)(F)F)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C6H5F3N2OS/c1-2-3(6(7,8)9)10-5(13)11-4(2)12/h1H3,(H2,10,11,12,13)
InChIKeyAJHKGWFMWJHMFA-UHFFFAOYSA-N
MW210.18 g/mol
LogP1.76
Rot. Bonds

About 5-methyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one

5-methyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one (PubChem CID 19821803) has the molecular formula C6H5F3N2OS and a molecular weight of 210.18 g/mol. Its IUPAC name is 5-methyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-methyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one
PubChem CID19821803
Molecular FormulaC6H5F3N2OS
Molecular Weight210.18 g/mol
Exact Mass210.01
IUPAC Name5-methyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one
SMILESCc1c(C(F)(F)F)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C6H5F3N2OS/c1-2-3(6(7,8)9)10-5(13)11-4(2)12/h1H3,(H2,10,11,12,13)
InChIKeyAJHKGWFMWJHMFA-UHFFFAOYSA-N
XLogP1.76
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5-methyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one?
The IUPAC name of 5-methyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one (CID 19821803) is 5-methyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one.
What is the SMILES notation for 5-methyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one?
The canonical SMILES for 5-methyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one is Cc1c(C(F)(F)F)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 5-methyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one?
The InChIKey is AJHKGWFMWJHMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2OS/c1-2-3(6(7,8)9)10-5(13)11-4(2)12/h1H3,(H2,10,11,12,13).
What are the key properties of 5-methyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one?
5-methyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one has a molecular weight of 210.18 g/mol, XLogP of 1.76, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one is sourced from PubChem (CID 19821803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).