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

C11H10F3N3OS2 — CID 106787576

IUPAC2-(ethoxymethyl)-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
SMILESCCOCc1nc(=S)cc(-c2cnc(C(F)(F)F)s2)[nH]1
InChIInChI=1S/C11H10F3N3OS2/c1-2-18-5-8-16-6(3-9(19)17-8)7-4-15-10(20-7)11(12,13)14/h3-4H,2,5H2,1H3,(H,16,17,19)
InChIKeyOPDRYHBJJGKPCP-UHFFFAOYSA-N
MW321.35 g/mol
LogP3.82
Rot. Bonds4

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

2-(ethoxymethyl)-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione (PubChem CID 106787576) has the molecular formula C11H10F3N3OS2 and a molecular weight of 321.35 g/mol. Its IUPAC name is 2-(ethoxymethyl)-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(ethoxymethyl)-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
PubChem CID106787576
Molecular FormulaC11H10F3N3OS2
Molecular Weight321.35 g/mol
Exact Mass321.02
IUPAC Name2-(ethoxymethyl)-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
SMILESCCOCc1nc(=S)cc(-c2cnc(C(F)(F)F)s2)[nH]1
InChIInChI=1S/C11H10F3N3OS2/c1-2-18-5-8-16-6(3-9(19)17-8)7-4-15-10(20-7)11(12,13)14/h3-4H,2,5H2,1H3,(H,16,17,19)
InChIKeyOPDRYHBJJGKPCP-UHFFFAOYSA-N
XLogP3.82
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-ethyl-5-methyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
CID 106787603
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
2-ethyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
CID 106787639
5-methoxy-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
CID 106787643
2-tert-butyl-5-methyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
CID 106787653
2-(trifluoromethyl)-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
CID 106787655
5-methyl-2-propan-2-yl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
CID 106787663
5-methyl-2-propyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
CID 106787664
2-propan-2-yl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
CID 106787677

Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethyl)-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione?
The IUPAC name of 2-(ethoxymethyl)-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione (CID 106787576) is 2-(ethoxymethyl)-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(ethoxymethyl)-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(ethoxymethyl)-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione is CCOCc1nc(=S)cc(-c2cnc(C(F)(F)F)s2)[nH]1.
What is the InChIKey of 2-(ethoxymethyl)-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione?
The InChIKey is OPDRYHBJJGKPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3OS2/c1-2-18-5-8-16-6(3-9(19)17-8)7-4-15-10(20-7)11(12,13)14/h3-4H,2,5H2,1H3,(H,16,17,19).
What are the key properties of 2-(ethoxymethyl)-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione?
2-(ethoxymethyl)-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione has a molecular weight of 321.35 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethyl)-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106787576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).