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

C5H3F3N2S — CID 1240105

IUPAC6-(trifluoromethyl)-1H-pyrimidine-2-thione
SMILESFC(F)(F)c1ccnc(=S)[nH]1
InChIInChI=1S/C5H3F3N2S/c6-5(7,8)3-1-2-9-4(11)10-3/h1-2H,(H,9,10,11)
InChIKeyHDGJASCXBNRLGA-UHFFFAOYSA-N
MW180.15 g/mol
LogP2.16
Rot. Bonds

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

6-(trifluoromethyl)-1H-pyrimidine-2-thione (PubChem CID 1240105) has the molecular formula C5H3F3N2S and a molecular weight of 180.15 g/mol. Its IUPAC name is 6-(trifluoromethyl)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-(trifluoromethyl)-1H-pyrimidine-2-thione
PubChem CID1240105
Molecular FormulaC5H3F3N2S
Molecular Weight180.15 g/mol
Exact Mass180.00
IUPAC Name6-(trifluoromethyl)-1H-pyrimidine-2-thione
SMILESFC(F)(F)c1ccnc(=S)[nH]1
InChIInChI=1S/C5H3F3N2S/c6-5(7,8)3-1-2-9-4(11)10-3/h1-2H,(H,9,10,11)
InChIKeyHDGJASCXBNRLGA-UHFFFAOYSA-N
XLogP2.16
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.15
LogP ≤ 52.16
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 6-(trifluoromethyl)-1H-pyrimidine-2-thione?
The IUPAC name of 6-(trifluoromethyl)-1H-pyrimidine-2-thione (CID 1240105) is 6-(trifluoromethyl)-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-(trifluoromethyl)-1H-pyrimidine-2-thione?
The canonical SMILES for 6-(trifluoromethyl)-1H-pyrimidine-2-thione is FC(F)(F)c1ccnc(=S)[nH]1.
What is the InChIKey of 6-(trifluoromethyl)-1H-pyrimidine-2-thione?
The InChIKey is HDGJASCXBNRLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3N2S/c6-5(7,8)3-1-2-9-4(11)10-3/h1-2H,(H,9,10,11).
What are the key properties of 6-(trifluoromethyl)-1H-pyrimidine-2-thione?
6-(trifluoromethyl)-1H-pyrimidine-2-thione has a molecular weight of 180.15 g/mol, XLogP of 2.16, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)-1H-pyrimidine-2-thione is sourced from PubChem (CID 1240105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).