5-fluoro-6-[4-(trifluoromethyl)thiophen-3-yl]-1H-pyrimidine-2-thione

C9H4F4N2S2 — CID 112745765

IUPAC5-fluoro-6-[4-(trifluoromethyl)thiophen-3-yl]-1H-pyrimidine-2-thione
SMILESFc1cnc(=S)[nH]c1-c1cscc1C(F)(F)F
InChIInChI=1S/C9H4F4N2S2/c10-6-1-14-8(16)15-7(6)4-2-17-3-5(4)9(11,12)13/h1-3H,(H,14,15,16)
InChIKeyMHFMOMFIJXUFIA-UHFFFAOYSA-N
MW280.27 g/mol
LogP4.03
Rot. Bonds1

About 5-fluoro-6-[4-(trifluoromethyl)thiophen-3-yl]-1H-pyrimidine-2-thione

5-fluoro-6-[4-(trifluoromethyl)thiophen-3-yl]-1H-pyrimidine-2-thione (PubChem CID 112745765) has the molecular formula C9H4F4N2S2 and a molecular weight of 280.27 g/mol. Its IUPAC name is 5-fluoro-6-[4-(trifluoromethyl)thiophen-3-yl]-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name5-fluoro-6-[4-(trifluoromethyl)thiophen-3-yl]-1H-pyrimidine-2-thione
PubChem CID112745765
Molecular FormulaC9H4F4N2S2
Molecular Weight280.27 g/mol
Exact Mass279.98
IUPAC Name5-fluoro-6-[4-(trifluoromethyl)thiophen-3-yl]-1H-pyrimidine-2-thione
SMILESFc1cnc(=S)[nH]c1-c1cscc1C(F)(F)F
InChIInChI=1S/C9H4F4N2S2/c10-6-1-14-8(16)15-7(6)4-2-17-3-5(4)9(11,12)13/h1-3H,(H,14,15,16)
InChIKeyMHFMOMFIJXUFIA-UHFFFAOYSA-N
XLogP4.03
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-2-thione
CID 106516785
5-fluoro-6-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyrimidine-2-thione
CID 106522970
5-fluoro-6-(2-methylphenyl)-1H-pyrimidine-2-thione
CID 106514472
5-fluoro-6-(5-fluoro-3-pyridinyl)-1H-pyrimidine-2-thione
CID 106515789
5-fluoro-6-(3-methyl-1,2-thiazol-5-yl)-1H-pyrimidine-2-thione
CID 130649775
5-fluoro-6-(5-methyl-3-pyridinyl)-1H-pyrimidine-2-thione
CID 106520460
6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-2-thione
CID 106522532
5-fluoro-6-(5-propoxy-3-pyridinyl)-1H-pyrimidine-2-thione
CID 106520729
2-chloro-5-[4-(trifluoromethyl)thiophen-3-yl]phenol
CID 112745659
6-butyl-5-fluoro-1H-pyrimidine-2-thione
CID 106659470
4-[4-(trifluoromethyl)thiophen-3-yl]benzoic acid
CID 112745569
5-methyl-6-[2-(trifluoromethoxy)phenyl]-1H-pyrimidine-2-thione
CID 106514804

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-[4-(trifluoromethyl)thiophen-3-yl]-1H-pyrimidine-2-thione?
The IUPAC name of 5-fluoro-6-[4-(trifluoromethyl)thiophen-3-yl]-1H-pyrimidine-2-thione (CID 112745765) is 5-fluoro-6-[4-(trifluoromethyl)thiophen-3-yl]-1H-pyrimidine-2-thione.
What is the SMILES notation for 5-fluoro-6-[4-(trifluoromethyl)thiophen-3-yl]-1H-pyrimidine-2-thione?
The canonical SMILES for 5-fluoro-6-[4-(trifluoromethyl)thiophen-3-yl]-1H-pyrimidine-2-thione is Fc1cnc(=S)[nH]c1-c1cscc1C(F)(F)F.
What is the InChIKey of 5-fluoro-6-[4-(trifluoromethyl)thiophen-3-yl]-1H-pyrimidine-2-thione?
The InChIKey is MHFMOMFIJXUFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F4N2S2/c10-6-1-14-8(16)15-7(6)4-2-17-3-5(4)9(11,12)13/h1-3H,(H,14,15,16).
What are the key properties of 5-fluoro-6-[4-(trifluoromethyl)thiophen-3-yl]-1H-pyrimidine-2-thione?
5-fluoro-6-[4-(trifluoromethyl)thiophen-3-yl]-1H-pyrimidine-2-thione has a molecular weight of 280.27 g/mol, XLogP of 4.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-[4-(trifluoromethyl)thiophen-3-yl]-1H-pyrimidine-2-thione is sourced from PubChem (CID 112745765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).