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

C6H5F3N2OS — CID 22340989

IUPAC1-methyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one
SMILESCn1c(C(F)(F)F)cc(=O)[nH]c1=S
InChIInChI=1S/C6H5F3N2OS/c1-11-3(6(7,8)9)2-4(12)10-5(11)13/h2H,1H3,(H,10,12,13)
InChIKeyTWQXWIUOLCICBL-UHFFFAOYSA-N
MW210.18 g/mol
LogP1.46
Rot. Bonds

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

1-methyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 22340989) has the molecular formula C6H5F3N2OS and a molecular weight of 210.18 g/mol. Its IUPAC name is 1-methyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name1-methyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID22340989
Molecular FormulaC6H5F3N2OS
Molecular Weight210.18 g/mol
Exact Mass210.01
IUPAC Name1-methyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one
SMILESCn1c(C(F)(F)F)cc(=O)[nH]c1=S
InChIInChI=1S/C6H5F3N2OS/c1-11-3(6(7,8)9)2-4(12)10-5(11)13/h2H,1H3,(H,10,12,13)
InChIKeyTWQXWIUOLCICBL-UHFFFAOYSA-N
XLogP1.46
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 51.46
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 1-methyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 1-methyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one (CID 22340989) is 1-methyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 1-methyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 1-methyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one is Cn1c(C(F)(F)F)cc(=O)[nH]c1=S.
What is the InChIKey of 1-methyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is TWQXWIUOLCICBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2OS/c1-11-3(6(7,8)9)2-4(12)10-5(11)13/h2H,1H3,(H,10,12,13).
What are the key properties of 1-methyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one?
1-methyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 210.18 g/mol, XLogP of 1.46, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 22340989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).