4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile

C12H6F3N3O2S — CID 118515234

IUPAC4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Sc2c[nH]c(=O)[nH]c2=O)cc1C(F)(F)F
InChIInChI=1S/C12H6F3N3O2S/c13-12(14,15)8-3-7(2-1-6(8)4-16)21-9-5-17-11(20)18-10(9)19/h1-3,5H,(H2,17,18,19,20)
InChIKeyXFQVIZSIVMPLKK-UHFFFAOYSA-N
MW313.26 g/mol
LogP2.10
Rot. Bonds2

About 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile

4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile (PubChem CID 118515234) has the molecular formula C12H6F3N3O2S and a molecular weight of 313.26 g/mol. Its IUPAC name is 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile
PubChem CID118515234
Molecular FormulaC12H6F3N3O2S
Molecular Weight313.26 g/mol
Exact Mass313.01
IUPAC Name4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Sc2c[nH]c(=O)[nH]c2=O)cc1C(F)(F)F
InChIInChI=1S/C12H6F3N3O2S/c13-12(14,15)8-3-7(2-1-6(8)4-16)21-9-5-17-11(20)18-10(9)19/h1-3,5H,(H2,17,18,19,20)
InChIKeyXFQVIZSIVMPLKK-UHFFFAOYSA-N
XLogP2.10
TPSA89.51 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 ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile (CID 118515234) is 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(Sc2c[nH]c(=O)[nH]c2=O)cc1C(F)(F)F.
What is the InChIKey of 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is XFQVIZSIVMPLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3N3O2S/c13-12(14,15)8-3-7(2-1-6(8)4-16)21-9-5-17-11(20)18-10(9)19/h1-3,5H,(H2,17,18,19,20).
What are the key properties of 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile?
4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 313.26 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 118515234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).