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

C9H6F3N3OS2 — CID 106787643

IUPAC5-methoxy-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
SMILESCOc1c(-c2cnc(C(F)(F)F)s2)[nH]cnc1=S
InChIInChI=1S/C9H6F3N3OS2/c1-16-6-5(14-3-15-7(6)17)4-2-13-8(18-4)9(10,11)12/h2-3H,1H3,(H,14,15,17)
InChIKeyWKBKTOLYCLYNAY-UHFFFAOYSA-N
MW293.30 g/mol
LogP3.29
Rot. Bonds2

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

5-methoxy-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione (PubChem CID 106787643) has the molecular formula C9H6F3N3OS2 and a molecular weight of 293.30 g/mol. Its IUPAC name is 5-methoxy-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-methoxy-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
PubChem CID106787643
Molecular FormulaC9H6F3N3OS2
Molecular Weight293.30 g/mol
Exact Mass292.99
IUPAC Name5-methoxy-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
SMILESCOc1c(-c2cnc(C(F)(F)F)s2)[nH]cnc1=S
InChIInChI=1S/C9H6F3N3OS2/c1-16-6-5(14-3-15-7(6)17)4-2-13-8(18-4)9(10,11)12/h2-3H,1H3,(H,14,15,17)
InChIKeyWKBKTOLYCLYNAY-UHFFFAOYSA-N
XLogP3.29
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 53.29
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-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
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-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-propyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
CID 106787641
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

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione?
The IUPAC name of 5-methoxy-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione (CID 106787643) is 5-methoxy-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-methoxy-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione?
The canonical SMILES for 5-methoxy-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione is COc1c(-c2cnc(C(F)(F)F)s2)[nH]cnc1=S.
What is the InChIKey of 5-methoxy-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione?
The InChIKey is WKBKTOLYCLYNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3OS2/c1-16-6-5(14-3-15-7(6)17)4-2-13-8(18-4)9(10,11)12/h2-3H,1H3,(H,14,15,17).
What are the key properties of 5-methoxy-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione?
5-methoxy-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione has a molecular weight of 293.30 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106787643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).