6-cyclopropyl-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione

C14H10F4N2S — CID 106478585

IUPAC6-cyclopropyl-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
SMILESFc1ccc(-c2nc(=S)cc(C3CC3)[nH]2)c(C(F)(F)F)c1
InChIInChI=1S/C14H10F4N2S/c15-8-3-4-9(10(5-8)14(16,17)18)13-19-11(7-1-2-7)6-12(21)20-13/h3-7H,1-2H2,(H,19,20,21)
InChIKeySXRGAMOZZSYQRY-UHFFFAOYSA-N
MW314.31 g/mol
LogP4.84
Rot. Bonds2

About 6-cyclopropyl-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione

6-cyclopropyl-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione (PubChem CID 106478585) has the molecular formula C14H10F4N2S and a molecular weight of 314.31 g/mol. Its IUPAC name is 6-cyclopropyl-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-cyclopropyl-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
PubChem CID106478585
Molecular FormulaC14H10F4N2S
Molecular Weight314.31 g/mol
Exact Mass314.05
IUPAC Name6-cyclopropyl-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
SMILESFc1ccc(-c2nc(=S)cc(C3CC3)[nH]2)c(C(F)(F)F)c1
InChIInChI=1S/C14H10F4N2S/c15-8-3-4-9(10(5-8)14(16,17)18)13-19-11(7-1-2-7)6-12(21)20-13/h3-7H,1-2H2,(H,19,20,21)
InChIKeySXRGAMOZZSYQRY-UHFFFAOYSA-N
XLogP4.84
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-cyclopropyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione
CID 106478359
2-[4-fluoro-2-(trifluoromethyl)phenyl]-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476819
6-cyclopropyl-2-naphthalen-1-yl-1H-pyrimidine-4-thione
CID 106478535
2-[5-fluoro-2-(trifluoromethyl)phenyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475464
6-cyclopentyl-2-(2-methylphenyl)-1H-pyrimidine-4-thione
CID 106481823
6-cyclopropyl-2-[(3-fluorophenyl)methyl]-1H-pyrimidine-4-thione
CID 106478559
6-cyclopropyl-2-pyrimidin-4-yl-1H-pyrimidine-4-thione
CID 106478421
2-(5-bromo-2-pyridinyl)-6-cyclopropyl-1H-pyrimidine-4-thione
CID 106478379
2-(4-bromo-3,5-dimethylphenyl)-6-cyclopropyl-1H-pyrimidine-4-thione
CID 106478506
[4-cyclopropyl-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanamine
CID 114361920
5-bromo-2-(2-chloro-4-fluorophenyl)-6-cyclopropyl-1H-pyrimidine-4-thione
CID 106480485
6-cyclopentyl-2-[(3-fluorophenyl)methyl]-1H-pyrimidine-4-thione
CID 106482009

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
The IUPAC name of 6-cyclopropyl-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione (CID 106478585) is 6-cyclopropyl-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-cyclopropyl-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 6-cyclopropyl-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione is Fc1ccc(-c2nc(=S)cc(C3CC3)[nH]2)c(C(F)(F)F)c1.
What is the InChIKey of 6-cyclopropyl-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
The InChIKey is SXRGAMOZZSYQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F4N2S/c15-8-3-4-9(10(5-8)14(16,17)18)13-19-11(7-1-2-7)6-12(21)20-13/h3-7H,1-2H2,(H,19,20,21).
What are the key properties of 6-cyclopropyl-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
6-cyclopropyl-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione has a molecular weight of 314.31 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).