2-ethyl-5-methyl-6-(3,4,5-trifluorophenyl)-1H-pyrimidine-4-thione

C13H11F3N2S — CID 106515648

IUPAC2-ethyl-5-methyl-6-(3,4,5-trifluorophenyl)-1H-pyrimidine-4-thione
SMILESCCc1nc(=S)c(C)c(-c2cc(F)c(F)c(F)c2)[nH]1
InChIInChI=1S/C13H11F3N2S/c1-3-10-17-12(6(2)13(19)18-10)7-4-8(14)11(16)9(15)5-7/h4-5H,3H2,1-2H3,(H,17,18,19)
InChIKeyIHDHIKPUJREVPM-UHFFFAOYSA-N
MW284.31 g/mol
LogP4.09
Rot. Bonds2

About 2-ethyl-5-methyl-6-(3,4,5-trifluorophenyl)-1H-pyrimidine-4-thione

2-ethyl-5-methyl-6-(3,4,5-trifluorophenyl)-1H-pyrimidine-4-thione (PubChem CID 106515648) has the molecular formula C13H11F3N2S and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-ethyl-5-methyl-6-(3,4,5-trifluorophenyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-ethyl-5-methyl-6-(3,4,5-trifluorophenyl)-1H-pyrimidine-4-thione
PubChem CID106515648
Molecular FormulaC13H11F3N2S
Molecular Weight284.31 g/mol
Exact Mass284.06
IUPAC Name2-ethyl-5-methyl-6-(3,4,5-trifluorophenyl)-1H-pyrimidine-4-thione
SMILESCCc1nc(=S)c(C)c(-c2cc(F)c(F)c(F)c2)[nH]1
InChIInChI=1S/C13H11F3N2S/c1-3-10-17-12(6(2)13(19)18-10)7-4-8(14)11(16)9(15)5-7/h4-5H,3H2,1-2H3,(H,17,18,19)
InChIKeyIHDHIKPUJREVPM-UHFFFAOYSA-N
XLogP4.09
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-methyl-6-(3,4,5-trifluorophenyl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-ethyl-5-methyl-6-(3,4,5-trifluorophenyl)-1H-pyrimidine-4-thione (CID 106515648) is 2-ethyl-5-methyl-6-(3,4,5-trifluorophenyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-ethyl-5-methyl-6-(3,4,5-trifluorophenyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-ethyl-5-methyl-6-(3,4,5-trifluorophenyl)-1H-pyrimidine-4-thione is CCc1nc(=S)c(C)c(-c2cc(F)c(F)c(F)c2)[nH]1.
What is the InChIKey of 2-ethyl-5-methyl-6-(3,4,5-trifluorophenyl)-1H-pyrimidine-4-thione?
The InChIKey is IHDHIKPUJREVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2S/c1-3-10-17-12(6(2)13(19)18-10)7-4-8(14)11(16)9(15)5-7/h4-5H,3H2,1-2H3,(H,17,18,19).
What are the key properties of 2-ethyl-5-methyl-6-(3,4,5-trifluorophenyl)-1H-pyrimidine-4-thione?
2-ethyl-5-methyl-6-(3,4,5-trifluorophenyl)-1H-pyrimidine-4-thione has a molecular weight of 284.31 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-methyl-6-(3,4,5-trifluorophenyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106515648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).