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

C9H3F6N3S2 — CID 106787655

IUPAC2-(trifluoromethyl)-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
SMILESFC(F)(F)c1nc(=S)cc(-c2cnc(C(F)(F)F)s2)[nH]1
InChIInChI=1S/C9H3F6N3S2/c10-8(11,12)6-17-3(1-5(19)18-6)4-2-16-7(20-4)9(13,14)15/h1-2H,(H,17,18,19)
InChIKeyBSEXLXXFKFEKMI-UHFFFAOYSA-N
MW331.27 g/mol
LogP4.30
Rot. Bonds1

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

2-(trifluoromethyl)-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione (PubChem CID 106787655) has the molecular formula C9H3F6N3S2 and a molecular weight of 331.27 g/mol. Its IUPAC name is 2-(trifluoromethyl)-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(trifluoromethyl)-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
PubChem CID106787655
Molecular FormulaC9H3F6N3S2
Molecular Weight331.27 g/mol
Exact Mass330.97
IUPAC Name2-(trifluoromethyl)-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
SMILESFC(F)(F)c1nc(=S)cc(-c2cnc(C(F)(F)F)s2)[nH]1
InChIInChI=1S/C9H3F6N3S2/c10-8(11,12)6-17-3(1-5(19)18-6)4-2-16-7(20-4)9(13,14)15/h1-2H,(H,17,18,19)
InChIKeyBSEXLXXFKFEKMI-UHFFFAOYSA-N
XLogP4.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.27
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(trifluoromethyl)-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyridine-2-thione
CID 106787570
2-cyclopropyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
CID 106787572
2-tert-butyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
CID 106787574
2-(ethoxymethyl)-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
CID 106787576
5-fluoro-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-2-thione
CID 106787590
2-cyclopropyl-5-methyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
CID 106787592
6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidin-2-one
CID 106787596
2-ethyl-5-methyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
CID 106787603
5-propan-2-yl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
CID 106787604
6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-2-thione
CID 106787614
6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
CID 106787616
2-(methoxymethyl)-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
CID 106787618

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione?
The IUPAC name of 2-(trifluoromethyl)-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione (CID 106787655) is 2-(trifluoromethyl)-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(trifluoromethyl)-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(trifluoromethyl)-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione is FC(F)(F)c1nc(=S)cc(-c2cnc(C(F)(F)F)s2)[nH]1.
What is the InChIKey of 2-(trifluoromethyl)-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione?
The InChIKey is BSEXLXXFKFEKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F6N3S2/c10-8(11,12)6-17-3(1-5(19)18-6)4-2-16-7(20-4)9(13,14)15/h1-2H,(H,17,18,19).
What are the key properties of 2-(trifluoromethyl)-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione?
2-(trifluoromethyl)-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione has a molecular weight of 331.27 g/mol, XLogP of 4.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106787655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).