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

C8H4F3N3S2 — CID 106787616

IUPAC6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
SMILESFC(F)(F)c1ncc(-c2cc(=S)nc[nH]2)s1
InChIInChI=1S/C8H4F3N3S2/c9-8(10,11)7-12-2-5(16-7)4-1-6(15)14-3-13-4/h1-3H,(H,13,14,15)
InChIKeyMDNKKMHUWFBSKG-UHFFFAOYSA-N
MW263.27 g/mol
LogP3.28
Rot. Bonds1

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

6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione (PubChem CID 106787616) has the molecular formula C8H4F3N3S2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
PubChem CID106787616
Molecular FormulaC8H4F3N3S2
Molecular Weight263.27 g/mol
Exact Mass262.98
IUPAC Name6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
SMILESFC(F)(F)c1ncc(-c2cc(=S)nc[nH]2)s1
InChIInChI=1S/C8H4F3N3S2/c9-8(10,11)7-12-2-5(16-7)4-1-6(15)14-3-13-4/h1-3H,(H,13,14,15)
InChIKeyMDNKKMHUWFBSKG-UHFFFAOYSA-N
XLogP3.28
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione?
The IUPAC name of 6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione (CID 106787616) is 6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione?
The canonical SMILES for 6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione is FC(F)(F)c1ncc(-c2cc(=S)nc[nH]2)s1.
What is the InChIKey of 6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione?
The InChIKey is MDNKKMHUWFBSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3N3S2/c9-8(10,11)7-12-2-5(16-7)4-1-6(15)14-3-13-4/h1-3H,(H,13,14,15).
What are the key properties of 6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione?
6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione has a molecular weight of 263.27 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106787616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).