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

C6H6F2N2OS — CID 126849413

IUPAC6-(difluoromethyl)-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1c(C(F)F)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C6H6F2N2OS/c1-2-3(4(7)8)9-6(12)10-5(2)11/h4H,1H3,(H2,9,10,11,12)
InChIKeyDKWFHTKEBKWAAI-UHFFFAOYSA-N
MW192.19 g/mol
LogP1.68
Rot. Bonds1

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

6-(difluoromethyl)-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 126849413) has the molecular formula C6H6F2N2OS and a molecular weight of 192.19 g/mol. Its IUPAC name is 6-(difluoromethyl)-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-(difluoromethyl)-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID126849413
Molecular FormulaC6H6F2N2OS
Molecular Weight192.19 g/mol
Exact Mass192.02
IUPAC Name6-(difluoromethyl)-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1c(C(F)F)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C6H6F2N2OS/c1-2-3(4(7)8)9-6(12)10-5(2)11/h4H,1H3,(H2,9,10,11,12)
InChIKeyDKWFHTKEBKWAAI-UHFFFAOYSA-N
XLogP1.68
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.19
LogP ≤ 51.68
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 6-(difluoromethyl)-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-(difluoromethyl)-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 126849413) is 6-(difluoromethyl)-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-(difluoromethyl)-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-(difluoromethyl)-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one is Cc1c(C(F)F)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 6-(difluoromethyl)-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is DKWFHTKEBKWAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2N2OS/c1-2-3(4(7)8)9-6(12)10-5(2)11/h4H,1H3,(H2,9,10,11,12).
What are the key properties of 6-(difluoromethyl)-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
6-(difluoromethyl)-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 192.19 g/mol, XLogP of 1.68, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 126849413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).