2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-6-thione

C12H9F3N2S — CID 106476400

IUPAC2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-6-thione
SMILESFC(F)(F)c1cccc(Cc2nccc(=S)[nH]2)c1
InChIInChI=1S/C12H9F3N2S/c13-12(14,15)9-3-1-2-8(6-9)7-10-16-5-4-11(18)17-10/h1-6H,7H2,(H,16,17,18)
InChIKeyPSTRSAOKQHIIMT-UHFFFAOYSA-N
MW270.28 g/mol
LogP3.75
Rot. Bonds2

About 2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-6-thione

2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-6-thione (PubChem CID 106476400) has the molecular formula C12H9F3N2S and a molecular weight of 270.28 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-6-thione
PubChem CID106476400
Molecular FormulaC12H9F3N2S
Molecular Weight270.28 g/mol
Exact Mass270.04
IUPAC Name2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-6-thione
SMILESFC(F)(F)c1cccc(Cc2nccc(=S)[nH]2)c1
InChIInChI=1S/C12H9F3N2S/c13-12(14,15)9-3-1-2-8(6-9)7-10-16-5-4-11(18)17-10/h1-6H,7H2,(H,16,17,18)
InChIKeyPSTRSAOKQHIIMT-UHFFFAOYSA-N
XLogP3.75
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 53.75
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 2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-6-thione?
The IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-6-thione (CID 106476400) is 2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-6-thione?
The canonical SMILES for 2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-6-thione is FC(F)(F)c1cccc(Cc2nccc(=S)[nH]2)c1.
What is the InChIKey of 2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-6-thione?
The InChIKey is PSTRSAOKQHIIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2S/c13-12(14,15)9-3-1-2-8(6-9)7-10-16-5-4-11(18)17-10/h1-6H,7H2,(H,16,17,18).
What are the key properties of 2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-6-thione?
2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-6-thione has a molecular weight of 270.28 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).