2,4,6-trifluoropyrimidine-5-carbothialdehyde

C5HF3N2S — CID 19021970

IUPAC2,4,6-trifluoropyrimidine-5-carbothialdehyde
SMILESFc1nc(F)c(C=S)c(F)n1
InChIInChI=1S/C5HF3N2S/c6-3-2(1-11)4(7)10-5(8)9-3/h1H
InChIKeyONKPHAMBFKCOAM-UHFFFAOYSA-N
MW178.14 g/mol
LogP1.24
Rot. Bonds1

About 2,4,6-trifluoropyrimidine-5-carbothialdehyde

2,4,6-trifluoropyrimidine-5-carbothialdehyde (PubChem CID 19021970) has the molecular formula C5HF3N2S and a molecular weight of 178.14 g/mol. Its IUPAC name is 2,4,6-trifluoropyrimidine-5-carbothialdehyde.

Molecular Properties

Compound Name2,4,6-trifluoropyrimidine-5-carbothialdehyde
PubChem CID19021970
Molecular FormulaC5HF3N2S
Molecular Weight178.14 g/mol
Exact Mass177.98
IUPAC Name2,4,6-trifluoropyrimidine-5-carbothialdehyde
SMILESFc1nc(F)c(C=S)c(F)n1
InChIInChI=1S/C5HF3N2S/c6-3-2(1-11)4(7)10-5(8)9-3/h1H
InChIKeyONKPHAMBFKCOAM-UHFFFAOYSA-N
XLogP1.24
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.14
LogP ≤ 51.24
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 2,4,6-trifluoropyrimidine-5-carbothialdehyde?
The IUPAC name of 2,4,6-trifluoropyrimidine-5-carbothialdehyde (CID 19021970) is 2,4,6-trifluoropyrimidine-5-carbothialdehyde.
What is the SMILES notation for 2,4,6-trifluoropyrimidine-5-carbothialdehyde?
The canonical SMILES for 2,4,6-trifluoropyrimidine-5-carbothialdehyde is Fc1nc(F)c(C=S)c(F)n1.
What is the InChIKey of 2,4,6-trifluoropyrimidine-5-carbothialdehyde?
The InChIKey is ONKPHAMBFKCOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5HF3N2S/c6-3-2(1-11)4(7)10-5(8)9-3/h1H.
What are the key properties of 2,4,6-trifluoropyrimidine-5-carbothialdehyde?
2,4,6-trifluoropyrimidine-5-carbothialdehyde has a molecular weight of 178.14 g/mol, XLogP of 1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trifluoropyrimidine-5-carbothialdehyde is sourced from PubChem (CID 19021970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).