6-fluoro-4-methoxy-5-(trifluoromethyl)-1H-pyrimidine-2-thione

C6H4F4N2OS — CID 13391606

IUPAC6-fluoro-4-methoxy-5-(trifluoromethyl)-1H-pyrimidine-2-thione
SMILESCOc1nc(=S)[nH]c(F)c1C(F)(F)F
InChIInChI=1S/C6H4F4N2OS/c1-13-4-2(6(8,9)10)3(7)11-5(14)12-4/h1H3,(H,11,12,14)
InChIKeyLBASSSYVOKBWKD-UHFFFAOYSA-N
MW228.17 g/mol
LogP2.31
Rot. Bonds1

About 6-fluoro-4-methoxy-5-(trifluoromethyl)-1H-pyrimidine-2-thione

6-fluoro-4-methoxy-5-(trifluoromethyl)-1H-pyrimidine-2-thione (PubChem CID 13391606) has the molecular formula C6H4F4N2OS and a molecular weight of 228.17 g/mol. Its IUPAC name is 6-fluoro-4-methoxy-5-(trifluoromethyl)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-fluoro-4-methoxy-5-(trifluoromethyl)-1H-pyrimidine-2-thione
PubChem CID13391606
Molecular FormulaC6H4F4N2OS
Molecular Weight228.17 g/mol
Exact Mass228.00
IUPAC Name6-fluoro-4-methoxy-5-(trifluoromethyl)-1H-pyrimidine-2-thione
SMILESCOc1nc(=S)[nH]c(F)c1C(F)(F)F
InChIInChI=1S/C6H4F4N2OS/c1-13-4-2(6(8,9)10)3(7)11-5(14)12-4/h1H3,(H,11,12,14)
InChIKeyLBASSSYVOKBWKD-UHFFFAOYSA-N
XLogP2.31
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,6-difluoro-2-methoxy-5-(trifluoromethyl)pyrimidine
CID 23235417
6-iodo-2-methoxy-4-(trifluoromethoxy)-3-(trifluoromethyl)pyridine
CID 129319241
4,6-dimethoxy-2-pyrimidin-5-yl-5-(trifluoromethyl)pyrimidine
CID 178173695
4,6-dimethoxy-2-(5-methylpyridazin-4-yl)-5-(trifluoromethyl)pyrimidine
CID 178173710
4-ethoxy-6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 130116519
6-chloro-4-(difluoromethyl)-2-methoxy-3-(trifluoromethyl)pyridine
CID 130073839
4-(5-chloro-2-methoxyphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 106514710
6-(difluoromethyl)-2-methoxy-4-nitro-3-(trifluoromethyl)pyridine
CID 133099375
4-fluoro-6-methoxy-2-pyrazin-2-yl-5-(trifluoromethyl)pyrimidine
CID 156702028
4-fluoro-6-methoxy-2-(4-methylpyrimidin-5-yl)-5-(trifluoromethyl)pyrimidine
CID 163460917
2-methoxy-3,4-bis(trifluoromethyl)pyridine
CID 133095141
2-(5-chlorothiophen-2-yl)-4-fluoro-6-methoxy-5-(trifluoromethyl)pyrimidine
CID 156732790

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-methoxy-5-(trifluoromethyl)-1H-pyrimidine-2-thione?
The IUPAC name of 6-fluoro-4-methoxy-5-(trifluoromethyl)-1H-pyrimidine-2-thione (CID 13391606) is 6-fluoro-4-methoxy-5-(trifluoromethyl)-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-fluoro-4-methoxy-5-(trifluoromethyl)-1H-pyrimidine-2-thione?
The canonical SMILES for 6-fluoro-4-methoxy-5-(trifluoromethyl)-1H-pyrimidine-2-thione is COc1nc(=S)[nH]c(F)c1C(F)(F)F.
What is the InChIKey of 6-fluoro-4-methoxy-5-(trifluoromethyl)-1H-pyrimidine-2-thione?
The InChIKey is LBASSSYVOKBWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F4N2OS/c1-13-4-2(6(8,9)10)3(7)11-5(14)12-4/h1H3,(H,11,12,14).
What are the key properties of 6-fluoro-4-methoxy-5-(trifluoromethyl)-1H-pyrimidine-2-thione?
6-fluoro-4-methoxy-5-(trifluoromethyl)-1H-pyrimidine-2-thione has a molecular weight of 228.17 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-methoxy-5-(trifluoromethyl)-1H-pyrimidine-2-thione is sourced from PubChem (CID 13391606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).