5-fluoro-3-propan-2-yl-7-(trifluoromethyl)-1H-1,8-naphthyridine-2-thione

C12H10F4N2S — CID 122543701

IUPAC5-fluoro-3-propan-2-yl-7-(trifluoromethyl)-1H-1,8-naphthyridine-2-thione
SMILESCC(C)c1cc2c(F)cc(C(F)(F)F)nc2[nH]c1=S
InChIInChI=1S/C12H10F4N2S/c1-5(2)6-3-7-8(13)4-9(12(14,15)16)17-10(7)18-11(6)19/h3-5H,1-2H3,(H,17,18,19)
InChIKeyQXHAUXXEANUAJJ-UHFFFAOYSA-N
MW290.29 g/mol
LogP4.57
Rot. Bonds1

About 5-fluoro-3-propan-2-yl-7-(trifluoromethyl)-1H-1,8-naphthyridine-2-thione

5-fluoro-3-propan-2-yl-7-(trifluoromethyl)-1H-1,8-naphthyridine-2-thione (PubChem CID 122543701) has the molecular formula C12H10F4N2S and a molecular weight of 290.29 g/mol. Its IUPAC name is 5-fluoro-3-propan-2-yl-7-(trifluoromethyl)-1H-1,8-naphthyridine-2-thione.

Molecular Properties

Compound Name5-fluoro-3-propan-2-yl-7-(trifluoromethyl)-1H-1,8-naphthyridine-2-thione
PubChem CID122543701
Molecular FormulaC12H10F4N2S
Molecular Weight290.29 g/mol
Exact Mass290.05
IUPAC Name5-fluoro-3-propan-2-yl-7-(trifluoromethyl)-1H-1,8-naphthyridine-2-thione
SMILESCC(C)c1cc2c(F)cc(C(F)(F)F)nc2[nH]c1=S
InChIInChI=1S/C12H10F4N2S/c1-5(2)6-3-7-8(13)4-9(12(14,15)16)17-10(7)18-11(6)19/h3-5H,1-2H3,(H,17,18,19)
InChIKeyQXHAUXXEANUAJJ-UHFFFAOYSA-N
XLogP4.57
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-5-methyl-3-propan-2-yl-7-(trifluoromethyl)-1H-1,8-naphthyridine-2-thione
CID 122543709
2-fluoro-3-methyl-7-propan-2-yl-5H-pyrido[2,3-b]pyrazine-6-thione
CID 122543734
2-fluoro-7-propan-2-yl-5H-pyrido[2,3-b]pyrazine-6-thione
CID 122543726
2-fluoro-3-propan-2-yl-6-(trifluoromethyl)pyridine
CID 165143812
2,3,4-trifluoro-6-(trifluoromethyl)pyridine
CID 46317997
5,7,8-trifluoro-N-methyl-3-propan-2-ylquinolin-2-amine
CID 63232395
2-propan-2-yl-4,6-bis(trifluoromethyl)pyridine
CID 59664272
2,3,6-trifluoro-4-propan-2-ylpyridine
CID 155383026
5,7-difluoro-N-methyl-3-propan-2-ylquinolin-2-amine
CID 63232025
8-propan-2-yl-3-(trifluoromethyl)isoquinoline
CID 176986033
4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-amine
CID 82192734
3,6-difluoro-2-methyl-4-propan-2-ylpyridine
CID 159755748

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-propan-2-yl-7-(trifluoromethyl)-1H-1,8-naphthyridine-2-thione?
The IUPAC name of 5-fluoro-3-propan-2-yl-7-(trifluoromethyl)-1H-1,8-naphthyridine-2-thione (CID 122543701) is 5-fluoro-3-propan-2-yl-7-(trifluoromethyl)-1H-1,8-naphthyridine-2-thione.
What is the SMILES notation for 5-fluoro-3-propan-2-yl-7-(trifluoromethyl)-1H-1,8-naphthyridine-2-thione?
The canonical SMILES for 5-fluoro-3-propan-2-yl-7-(trifluoromethyl)-1H-1,8-naphthyridine-2-thione is CC(C)c1cc2c(F)cc(C(F)(F)F)nc2[nH]c1=S.
What is the InChIKey of 5-fluoro-3-propan-2-yl-7-(trifluoromethyl)-1H-1,8-naphthyridine-2-thione?
The InChIKey is QXHAUXXEANUAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4N2S/c1-5(2)6-3-7-8(13)4-9(12(14,15)16)17-10(7)18-11(6)19/h3-5H,1-2H3,(H,17,18,19).
What are the key properties of 5-fluoro-3-propan-2-yl-7-(trifluoromethyl)-1H-1,8-naphthyridine-2-thione?
5-fluoro-3-propan-2-yl-7-(trifluoromethyl)-1H-1,8-naphthyridine-2-thione has a molecular weight of 290.29 g/mol, XLogP of 4.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-propan-2-yl-7-(trifluoromethyl)-1H-1,8-naphthyridine-2-thione is sourced from PubChem (CID 122543701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).