3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(3,3,3-trifluoropropylsulfanyl)-1,2,5-thiadiazole

C11H14F3N3S2 — CID 54492131

IUPAC3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(3,3,3-trifluoropropylsulfanyl)-1,2,5-thiadiazole
SMILESCC1NCCC=C1c1nsnc1SCCC(F)(F)F
InChIInChI=1S/C11H14F3N3S2/c1-7-8(3-2-5-15-7)9-10(17-19-16-9)18-6-4-11(12,13)14/h3,7,15H,2,4-6H2,1H3
InChIKeyXWMAPXYGYNBABA-UHFFFAOYSA-N
MW309.38 g/mol
LogP3.35
Rot. Bonds4

About 3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(3,3,3-trifluoropropylsulfanyl)-1,2,5-thiadiazole

3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(3,3,3-trifluoropropylsulfanyl)-1,2,5-thiadiazole (PubChem CID 54492131) has the molecular formula C11H14F3N3S2 and a molecular weight of 309.38 g/mol. Its IUPAC name is 3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(3,3,3-trifluoropropylsulfanyl)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(3,3,3-trifluoropropylsulfanyl)-1,2,5-thiadiazole
PubChem CID54492131
Molecular FormulaC11H14F3N3S2
Molecular Weight309.38 g/mol
Exact Mass309.06
IUPAC Name3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(3,3,3-trifluoropropylsulfanyl)-1,2,5-thiadiazole
SMILESCC1NCCC=C1c1nsnc1SCCC(F)(F)F
InChIInChI=1S/C11H14F3N3S2/c1-7-8(3-2-5-15-7)9-10(17-19-16-9)18-6-4-11(12,13)14/h3,7,15H,2,4-6H2,1H3
InChIKeyXWMAPXYGYNBABA-UHFFFAOYSA-N
XLogP3.35
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(3,3,3-trifluoropropylsulfanyl)-1,2,5-thiadiazole?
The IUPAC name of 3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(3,3,3-trifluoropropylsulfanyl)-1,2,5-thiadiazole (CID 54492131) is 3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(3,3,3-trifluoropropylsulfanyl)-1,2,5-thiadiazole.
What is the SMILES notation for 3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(3,3,3-trifluoropropylsulfanyl)-1,2,5-thiadiazole?
The canonical SMILES for 3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(3,3,3-trifluoropropylsulfanyl)-1,2,5-thiadiazole is CC1NCCC=C1c1nsnc1SCCC(F)(F)F.
What is the InChIKey of 3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(3,3,3-trifluoropropylsulfanyl)-1,2,5-thiadiazole?
The InChIKey is XWMAPXYGYNBABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3S2/c1-7-8(3-2-5-15-7)9-10(17-19-16-9)18-6-4-11(12,13)14/h3,7,15H,2,4-6H2,1H3.
What are the key properties of 3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(3,3,3-trifluoropropylsulfanyl)-1,2,5-thiadiazole?
3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(3,3,3-trifluoropropylsulfanyl)-1,2,5-thiadiazole has a molecular weight of 309.38 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(3,3,3-trifluoropropylsulfanyl)-1,2,5-thiadiazole is sourced from PubChem (CID 54492131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).