4-chloro-6-(trifluoromethyl)-1H-pyrimidine-2-thione

C5H2ClF3N2S — CID 74891872

IUPAC4-chloro-6-(trifluoromethyl)-1H-pyrimidine-2-thione
SMILESFC(F)(F)c1cc(Cl)nc(=S)[nH]1
InChIInChI=1S/C5H2ClF3N2S/c6-3-1-2(5(7,8)9)10-4(12)11-3/h1H,(H,10,11,12)
InChIKeyHGOHMWJLZHRSJS-UHFFFAOYSA-N
MW214.60 g/mol
LogP2.81
Rot. Bonds

About 4-chloro-6-(trifluoromethyl)-1H-pyrimidine-2-thione

4-chloro-6-(trifluoromethyl)-1H-pyrimidine-2-thione (PubChem CID 74891872) has the molecular formula C5H2ClF3N2S and a molecular weight of 214.60 g/mol. Its IUPAC name is 4-chloro-6-(trifluoromethyl)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name4-chloro-6-(trifluoromethyl)-1H-pyrimidine-2-thione
PubChem CID74891872
Molecular FormulaC5H2ClF3N2S
Molecular Weight214.60 g/mol
Exact Mass213.96
IUPAC Name4-chloro-6-(trifluoromethyl)-1H-pyrimidine-2-thione
SMILESFC(F)(F)c1cc(Cl)nc(=S)[nH]1
InChIInChI=1S/C5H2ClF3N2S/c6-3-1-2(5(7,8)9)10-4(12)11-3/h1H,(H,10,11,12)
InChIKeyHGOHMWJLZHRSJS-UHFFFAOYSA-N
XLogP2.81
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.60
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(trifluoromethyl)-1H-pyrimidine-2-thione?
The IUPAC name of 4-chloro-6-(trifluoromethyl)-1H-pyrimidine-2-thione (CID 74891872) is 4-chloro-6-(trifluoromethyl)-1H-pyrimidine-2-thione.
What is the SMILES notation for 4-chloro-6-(trifluoromethyl)-1H-pyrimidine-2-thione?
The canonical SMILES for 4-chloro-6-(trifluoromethyl)-1H-pyrimidine-2-thione is FC(F)(F)c1cc(Cl)nc(=S)[nH]1.
What is the InChIKey of 4-chloro-6-(trifluoromethyl)-1H-pyrimidine-2-thione?
The InChIKey is HGOHMWJLZHRSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2ClF3N2S/c6-3-1-2(5(7,8)9)10-4(12)11-3/h1H,(H,10,11,12).
What are the key properties of 4-chloro-6-(trifluoromethyl)-1H-pyrimidine-2-thione?
4-chloro-6-(trifluoromethyl)-1H-pyrimidine-2-thione has a molecular weight of 214.60 g/mol, XLogP of 2.81, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(trifluoromethyl)-1H-pyrimidine-2-thione is sourced from PubChem (CID 74891872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).