2,4-difluoropyrimidine-5-carbothialdehyde

C5H2F2N2S — CID 54041758

IUPAC2,4-difluoropyrimidine-5-carbothialdehyde
SMILESFc1ncc(C=S)c(F)n1
InChIInChI=1S/C5H2F2N2S/c6-4-3(2-10)1-8-5(7)9-4/h1-2H
InChIKeyLXEPWCOWURFATQ-UHFFFAOYSA-N
MW160.15 g/mol
LogP1.10
Rot. Bonds1

About 2,4-difluoropyrimidine-5-carbothialdehyde

2,4-difluoropyrimidine-5-carbothialdehyde (PubChem CID 54041758) has the molecular formula C5H2F2N2S and a molecular weight of 160.15 g/mol. Its IUPAC name is 2,4-difluoropyrimidine-5-carbothialdehyde.

Molecular Properties

Compound Name2,4-difluoropyrimidine-5-carbothialdehyde
PubChem CID54041758
Molecular FormulaC5H2F2N2S
Molecular Weight160.15 g/mol
Exact Mass159.99
IUPAC Name2,4-difluoropyrimidine-5-carbothialdehyde
SMILESFc1ncc(C=S)c(F)n1
InChIInChI=1S/C5H2F2N2S/c6-4-3(2-10)1-8-5(7)9-4/h1-2H
InChIKeyLXEPWCOWURFATQ-UHFFFAOYSA-N
XLogP1.10
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.15
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoropyrimidine-5-carbothialdehyde?
The IUPAC name of 2,4-difluoropyrimidine-5-carbothialdehyde (CID 54041758) is 2,4-difluoropyrimidine-5-carbothialdehyde.
What is the SMILES notation for 2,4-difluoropyrimidine-5-carbothialdehyde?
The canonical SMILES for 2,4-difluoropyrimidine-5-carbothialdehyde is Fc1ncc(C=S)c(F)n1.
What is the InChIKey of 2,4-difluoropyrimidine-5-carbothialdehyde?
The InChIKey is LXEPWCOWURFATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F2N2S/c6-4-3(2-10)1-8-5(7)9-4/h1-2H.
What are the key properties of 2,4-difluoropyrimidine-5-carbothialdehyde?
2,4-difluoropyrimidine-5-carbothialdehyde has a molecular weight of 160.15 g/mol, XLogP of 1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoropyrimidine-5-carbothialdehyde is sourced from PubChem (CID 54041758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).