2-fluoro-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)benzonitrile

C11H6FN3OS — CID 55070917

IUPAC2-fluoro-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)benzonitrile
SMILESN#Cc1cc(-n2ccc(=O)[nH]c2=S)ccc1F
InChIInChI=1S/C11H6FN3OS/c12-9-2-1-8(5-7(9)6-13)15-4-3-10(16)14-11(15)17/h1-5H,(H,14,16,17)
InChIKeyYWKQEXIRIUTRDO-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.91
Rot. Bonds1

About 2-fluoro-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)benzonitrile

2-fluoro-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)benzonitrile (PubChem CID 55070917) has the molecular formula C11H6FN3OS and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-fluoro-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)benzonitrile
PubChem CID55070917
Molecular FormulaC11H6FN3OS
Molecular Weight247.25 g/mol
Exact Mass247.02
IUPAC Name2-fluoro-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)benzonitrile
SMILESN#Cc1cc(-n2ccc(=O)[nH]c2=S)ccc1F
InChIInChI=1S/C11H6FN3OS/c12-9-2-1-8(5-7(9)6-13)15-4-3-10(16)14-11(15)17/h1-5H,(H,14,16,17)
InChIKeyYWKQEXIRIUTRDO-UHFFFAOYSA-N
XLogP1.91
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Cyano-1-[3-(trifluoromethyl)phenyl]uracil
CID 2736742
(E)-3-(4-fluorophenyl)-N-(phenylcarbamothioyl)prop-2-enamide
CID 786721
6-Amino-2-thioxo-1-(m-tolyl)-2,3-dihydropyrimidin-4(1H)-one
CID 832308
6-amino-2-thioxo-1-(3-(trifluoromethyl)phenyl)-2,3-dihydropyrimidin-4(1H)-one
CID 1250113
4(1H)-Pyrimidinone, 2,3-dihydro-5-(((3-methylphenyl)amino)methyl)-2-thioxo-
CID 3021523
Uracil,6-[(4-ethylphenyl)amino]-1-methyl-2-thio-
CID 3771604
4-[4-(Dimethylamino)phenyl]-6-hydroxy-2-sulfanylpyrimidine-5-carbonitrile
CID 787657
2-[[[3-(Trifluoromethyl)phenyl]carbamothioylamino]methylene]propanediamide
CID 3004557
N-[(3-cyanophenyl)carbamothioyl]acetamide
CID 974382
3-(4-Methylphenyl)-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one
CID 13500344
N-(((4-Fluorophenyl)amino)thioxomethyl)-3-phenylprop-2-enamide
CID 874933
(E)-N-[(2-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 5982646

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)benzonitrile?
The IUPAC name of 2-fluoro-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)benzonitrile (CID 55070917) is 2-fluoro-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)benzonitrile.
What is the SMILES notation for 2-fluoro-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)benzonitrile?
The canonical SMILES for 2-fluoro-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)benzonitrile is N#Cc1cc(-n2ccc(=O)[nH]c2=S)ccc1F.
What is the InChIKey of 2-fluoro-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)benzonitrile?
The InChIKey is YWKQEXIRIUTRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6FN3OS/c12-9-2-1-8(5-7(9)6-13)15-4-3-10(16)14-11(15)17/h1-5H,(H,14,16,17).
What are the key properties of 2-fluoro-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)benzonitrile?
2-fluoro-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)benzonitrile has a molecular weight of 247.25 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)benzonitrile is sourced from PubChem (CID 55070917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).