4-oxo-2-sulfanylidene-6-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile

C12H6F3N3O2S — CID 87914927

IUPAC4-oxo-2-sulfanylidene-6-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccc(OC(F)(F)F)c2)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C12H6F3N3O2S/c13-12(14,15)20-7-3-1-2-6(4-7)9-8(5-16)10(19)18-11(21)17-9/h1-4H,(H2,17,18,19,21)
InChIKeyIGWPUIVIDLSEQB-UHFFFAOYSA-N
MW313.26 g/mol
LogP2.87
Rot. Bonds2

About 4-oxo-2-sulfanylidene-6-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile

4-oxo-2-sulfanylidene-6-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile (PubChem CID 87914927) has the molecular formula C12H6F3N3O2S and a molecular weight of 313.26 g/mol. Its IUPAC name is 4-oxo-2-sulfanylidene-6-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-oxo-2-sulfanylidene-6-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile
PubChem CID87914927
Molecular FormulaC12H6F3N3O2S
Molecular Weight313.26 g/mol
Exact Mass313.01
IUPAC Name4-oxo-2-sulfanylidene-6-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccc(OC(F)(F)F)c2)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C12H6F3N3O2S/c13-12(14,15)20-7-3-1-2-6(4-7)9-8(5-16)10(19)18-11(21)17-9/h1-4H,(H2,17,18,19,21)
InChIKeyIGWPUIVIDLSEQB-UHFFFAOYSA-N
XLogP2.87
TPSA81.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-oxo-2-sulfanylidene-6-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-oxo-2-sulfanylidene-6-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile (CID 87914927) is 4-oxo-2-sulfanylidene-6-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-oxo-2-sulfanylidene-6-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-oxo-2-sulfanylidene-6-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2cccc(OC(F)(F)F)c2)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 4-oxo-2-sulfanylidene-6-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile?
The InChIKey is IGWPUIVIDLSEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3N3O2S/c13-12(14,15)20-7-3-1-2-6(4-7)9-8(5-16)10(19)18-11(21)17-9/h1-4H,(H2,17,18,19,21).
What are the key properties of 4-oxo-2-sulfanylidene-6-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile?
4-oxo-2-sulfanylidene-6-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile has a molecular weight of 313.26 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-sulfanylidene-6-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 87914927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).