6-(2,6-difluorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile

C11H5F2N3OS — CID 46236717

IUPAC6-(2,6-difluorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2c(F)cccc2F)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C11H5F2N3OS/c12-6-2-1-3-7(13)8(6)9-5(4-14)10(17)16-11(18)15-9/h1-3H,(H2,15,16,17,18)
InChIKeyRQLWUFMNLNWGOZ-UHFFFAOYSA-N
MW265.24 g/mol
LogP2.25
Rot. Bonds1

About 6-(2,6-difluorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile

6-(2,6-difluorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 46236717) has the molecular formula C11H5F2N3OS and a molecular weight of 265.24 g/mol. Its IUPAC name is 6-(2,6-difluorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-(2,6-difluorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
PubChem CID46236717
Molecular FormulaC11H5F2N3OS
Molecular Weight265.24 g/mol
Exact Mass265.01
IUPAC Name6-(2,6-difluorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2c(F)cccc2F)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C11H5F2N3OS/c12-6-2-1-3-7(13)8(6)9-5(4-14)10(17)16-11(18)15-9/h1-3H,(H2,15,16,17,18)
InChIKeyRQLWUFMNLNWGOZ-UHFFFAOYSA-N
XLogP2.25
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Phenyl-2-thiouracil
CID 697057
6-(4-Methylphenyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 715965
F3249-0161
CID 891947
4-(3-Chlorophenyl)-6-hydroxy-2-sulfanylpyrimidine-5-carbonitrile
CID 2031293
4-Oxo-6-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 686004
6-Benzyl-5-methyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
CID 3001591
4-(4-Fluorophenyl)-6-hydroxy-2-sulfanylpyrimidine-5-carbonitrile
CID 683946
6-(4-bromophenyl)-4-oxo-2-thioxo-1H-pyrimidine-5-carbonitrile
CID 687196
4-(4-Chlorophenyl)-6-hydroxy-2-sulfanylpyrimidine-5-carbonitrile
CID 739115
6-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile
CID 71452587
Pyrimidine-5-carbonitrile, 1,2,3,4-tetrahydro-6-(2-fluorophenyl)-4-oxo-2-thioxo-
CID 685286
6-[1-(2,6-difluorophenyl)propyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 10912987

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-difluorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-(2,6-difluorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 46236717) is 6-(2,6-difluorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-(2,6-difluorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-(2,6-difluorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2c(F)cccc2F)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 6-(2,6-difluorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The InChIKey is RQLWUFMNLNWGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F2N3OS/c12-6-2-1-3-7(13)8(6)9-5(4-14)10(17)16-11(18)15-9/h1-3H,(H2,15,16,17,18).
What are the key properties of 6-(2,6-difluorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
6-(2,6-difluorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 265.24 g/mol, XLogP of 2.25, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-difluorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 46236717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).