6-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione

C11H15F3N2OS — CID 106475346

IUPAC6-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
SMILESCC(C)c1cc(=S)nc(CCOCC(F)(F)F)[nH]1
InChIInChI=1S/C11H15F3N2OS/c1-7(2)8-5-10(18)16-9(15-8)3-4-17-6-11(12,13)14/h5,7H,3-4,6H2,1-2H3,(H,15,16,18)
InChIKeyGZNNARGIAFDXDB-UHFFFAOYSA-N
MW280.31 g/mol
LogP3.38
Rot. Bonds5

About 6-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione

6-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione (PubChem CID 106475346) has the molecular formula C11H15F3N2OS and a molecular weight of 280.31 g/mol. Its IUPAC name is 6-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
PubChem CID106475346
Molecular FormulaC11H15F3N2OS
Molecular Weight280.31 g/mol
Exact Mass280.09
IUPAC Name6-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
SMILESCC(C)c1cc(=S)nc(CCOCC(F)(F)F)[nH]1
InChIInChI=1S/C11H15F3N2OS/c1-7(2)8-5-10(18)16-9(15-8)3-4-17-6-11(12,13)14/h5,7H,3-4,6H2,1-2H3,(H,15,16,18)
InChIKeyGZNNARGIAFDXDB-UHFFFAOYSA-N
XLogP3.38
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
The IUPAC name of 6-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione (CID 106475346) is 6-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 6-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione is CC(C)c1cc(=S)nc(CCOCC(F)(F)F)[nH]1.
What is the InChIKey of 6-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
The InChIKey is GZNNARGIAFDXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2OS/c1-7(2)8-5-10(18)16-9(15-8)3-4-17-6-11(12,13)14/h5,7H,3-4,6H2,1-2H3,(H,15,16,18).
What are the key properties of 6-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
6-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione has a molecular weight of 280.31 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).