4-iodo-5-(trifluoromethyl)pyrimidine-2-carbothialdehyde

C6H2F3IN2S — CID 88921777

IUPAC4-iodo-5-(trifluoromethyl)pyrimidine-2-carbothialdehyde
SMILESFC(F)(F)c1cnc(C=S)nc1I
InChIInChI=1S/C6H2F3IN2S/c7-6(8,9)3-1-11-4(2-13)12-5(3)10/h1-2H
InChIKeyXJEQAHRKECBODA-UHFFFAOYSA-N
MW318.06 g/mol
LogP2.45
Rot. Bonds1

About 4-iodo-5-(trifluoromethyl)pyrimidine-2-carbothialdehyde

4-iodo-5-(trifluoromethyl)pyrimidine-2-carbothialdehyde (PubChem CID 88921777) has the molecular formula C6H2F3IN2S and a molecular weight of 318.06 g/mol. Its IUPAC name is 4-iodo-5-(trifluoromethyl)pyrimidine-2-carbothialdehyde.

Molecular Properties

Compound Name4-iodo-5-(trifluoromethyl)pyrimidine-2-carbothialdehyde
PubChem CID88921777
Molecular FormulaC6H2F3IN2S
Molecular Weight318.06 g/mol
Exact Mass317.89
IUPAC Name4-iodo-5-(trifluoromethyl)pyrimidine-2-carbothialdehyde
SMILESFC(F)(F)c1cnc(C=S)nc1I
InChIInChI=1S/C6H2F3IN2S/c7-6(8,9)3-1-11-4(2-13)12-5(3)10/h1-2H
InChIKeyXJEQAHRKECBODA-UHFFFAOYSA-N
XLogP2.45
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.06
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-5-(trifluoromethyl)pyrimidine-2-carbothialdehyde?
The IUPAC name of 4-iodo-5-(trifluoromethyl)pyrimidine-2-carbothialdehyde (CID 88921777) is 4-iodo-5-(trifluoromethyl)pyrimidine-2-carbothialdehyde.
What is the SMILES notation for 4-iodo-5-(trifluoromethyl)pyrimidine-2-carbothialdehyde?
The canonical SMILES for 4-iodo-5-(trifluoromethyl)pyrimidine-2-carbothialdehyde is FC(F)(F)c1cnc(C=S)nc1I.
What is the InChIKey of 4-iodo-5-(trifluoromethyl)pyrimidine-2-carbothialdehyde?
The InChIKey is XJEQAHRKECBODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F3IN2S/c7-6(8,9)3-1-11-4(2-13)12-5(3)10/h1-2H.
What are the key properties of 4-iodo-5-(trifluoromethyl)pyrimidine-2-carbothialdehyde?
4-iodo-5-(trifluoromethyl)pyrimidine-2-carbothialdehyde has a molecular weight of 318.06 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-5-(trifluoromethyl)pyrimidine-2-carbothialdehyde is sourced from PubChem (CID 88921777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).