4-ethyl-5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole

C12H12F3N3S2 — CID 139472078

IUPAC4-ethyl-5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole
SMILESCCc1ncsc1CSc1nc(C)cc(C(F)(F)F)n1
InChIInChI=1S/C12H12F3N3S2/c1-3-8-9(20-6-16-8)5-19-11-17-7(2)4-10(18-11)12(13,14)15/h4,6H,3,5H2,1-2H3
InChIKeyICVQNBFUMFMVHX-UHFFFAOYSA-N
MW319.38 g/mol
LogP4.12
Rot. Bonds4

About 4-ethyl-5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole

4-ethyl-5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole (PubChem CID 139472078) has the molecular formula C12H12F3N3S2 and a molecular weight of 319.38 g/mol. Its IUPAC name is 4-ethyl-5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name4-ethyl-5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole
PubChem CID139472078
Molecular FormulaC12H12F3N3S2
Molecular Weight319.38 g/mol
Exact Mass319.04
IUPAC Name4-ethyl-5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole
SMILESCCc1ncsc1CSc1nc(C)cc(C(F)(F)F)n1
InChIInChI=1S/C12H12F3N3S2/c1-3-8-9(20-6-16-8)5-19-11-17-7(2)4-10(18-11)12(13,14)15/h4,6H,3,5H2,1-2H3
InChIKeyICVQNBFUMFMVHX-UHFFFAOYSA-N
XLogP4.12
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 4-ethyl-5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole (CID 139472078) is 4-ethyl-5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 4-ethyl-5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 4-ethyl-5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole is CCc1ncsc1CSc1nc(C)cc(C(F)(F)F)n1.
What is the InChIKey of 4-ethyl-5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole?
The InChIKey is ICVQNBFUMFMVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3S2/c1-3-8-9(20-6-16-8)5-19-11-17-7(2)4-10(18-11)12(13,14)15/h4,6H,3,5H2,1-2H3.
What are the key properties of 4-ethyl-5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole?
4-ethyl-5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 319.38 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 139472078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).