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

C12H12F3N3S2 — CID 106787574

IUPAC2-tert-butyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1nc(=S)cc(-c2cnc(C(F)(F)F)s2)[nH]1
InChIInChI=1S/C12H12F3N3S2/c1-11(2,3)9-17-6(4-8(19)18-9)7-5-16-10(20-7)12(13,14)15/h4-5H,1-3H3,(H,17,18,19)
InChIKeyADFNINKZKTUGHN-UHFFFAOYSA-N
MW319.38 g/mol
LogP4.58
Rot. Bonds1

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

2-tert-butyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione (PubChem CID 106787574) has the molecular formula C12H12F3N3S2 and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-tert-butyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-tert-butyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
PubChem CID106787574
Molecular FormulaC12H12F3N3S2
Molecular Weight319.38 g/mol
Exact Mass319.04
IUPAC Name2-tert-butyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1nc(=S)cc(-c2cnc(C(F)(F)F)s2)[nH]1
InChIInChI=1S/C12H12F3N3S2/c1-11(2,3)9-17-6(4-8(19)18-9)7-5-16-10(20-7)12(13,14)15/h4-5H,1-3H3,(H,17,18,19)
InChIKeyADFNINKZKTUGHN-UHFFFAOYSA-N
XLogP4.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 54.58
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 2-tert-butyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione?
The IUPAC name of 2-tert-butyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione (CID 106787574) is 2-tert-butyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-tert-butyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione?
The canonical SMILES for 2-tert-butyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione is CC(C)(C)c1nc(=S)cc(-c2cnc(C(F)(F)F)s2)[nH]1.
What is the InChIKey of 2-tert-butyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione?
The InChIKey is ADFNINKZKTUGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3S2/c1-11(2,3)9-17-6(4-8(19)18-9)7-5-16-10(20-7)12(13,14)15/h4-5H,1-3H3,(H,17,18,19).
What are the key properties of 2-tert-butyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione?
2-tert-butyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione has a molecular weight of 319.38 g/mol, XLogP of 4.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106787574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).