5-tert-butyl-3-(3,3-difluoroazetidin-1-yl)-1,2,4-thiadiazole

C9H13F2N3S — CID 169036011

IUPAC5-tert-butyl-3-(3,3-difluoroazetidin-1-yl)-1,2,4-thiadiazole
SMILESCC(C)(C)c1nc(N2CC(F)(F)C2)ns1
InChIInChI=1S/C9H13F2N3S/c1-8(2,3)6-12-7(13-15-6)14-4-9(10,11)5-14/h4-5H2,1-3H3
InChIKeyMIQVVRXIEGAUKC-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.29
Rot. Bonds1

About 5-tert-butyl-3-(3,3-difluoroazetidin-1-yl)-1,2,4-thiadiazole

5-tert-butyl-3-(3,3-difluoroazetidin-1-yl)-1,2,4-thiadiazole (PubChem CID 169036011) has the molecular formula C9H13F2N3S and a molecular weight of 233.29 g/mol. Its IUPAC name is 5-tert-butyl-3-(3,3-difluoroazetidin-1-yl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-tert-butyl-3-(3,3-difluoroazetidin-1-yl)-1,2,4-thiadiazole
PubChem CID169036011
Molecular FormulaC9H13F2N3S
Molecular Weight233.29 g/mol
Exact Mass233.08
IUPAC Name5-tert-butyl-3-(3,3-difluoroazetidin-1-yl)-1,2,4-thiadiazole
SMILESCC(C)(C)c1nc(N2CC(F)(F)C2)ns1
InChIInChI=1S/C9H13F2N3S/c1-8(2,3)6-12-7(13-15-6)14-4-9(10,11)5-14/h4-5H2,1-3H3
InChIKeyMIQVVRXIEGAUKC-UHFFFAOYSA-N
XLogP2.29
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-(2,2-Difluoroethyl)azetidin-1-yl]-3-methyl-1,2,4-thiadiazole
CID 126794128
5-Tert-butyl-3-(3-fluoroazetidin-1-yl)-1,2,4-thiadiazole
CID 169036009
3-(3,3-Difluoroazetidin-1-yl)-5-methyl-1,2,4-thiadiazole
CID 169883076
3-(3-Fluoroazetidin-1-yl)-5-methyl-1,2,4-thiadiazole
CID 169883078
5-(3-(Fluoromethyl)azetidin-1-yl)-3-methyl-1,2,4-thiadiazole
CID 121185046
5-(3-Fluoroazetidin-1-yl)-3-methyl-1,2,4-thiadiazole
CID 126995187
3-Ethyl-5-(3-fluoroazetidin-1-yl)-1,2,4-thiadiazole
CID 130639256
5-(Azetidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 130659027
5-(3-Fluoroazetidin-1-yl)-3-propan-2-yl-1,2,4-thiadiazole
CID 131089204
3-Cyclopropyl-5-[3-(trifluoromethyl)azetidin-1-yl]-1,2,4-thiadiazole
CID 163356117
3-Ethyl-5-[3-(fluoromethyl)azetidin-1-yl]-1,2,4-thiadiazole
CID 167763654
5-[3-(Difluoromethyl)azetidin-1-yl]-3-(propan-2-yl)-1,2,4-thiadiazole
CID 171326416

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(3,3-difluoroazetidin-1-yl)-1,2,4-thiadiazole?
The IUPAC name of 5-tert-butyl-3-(3,3-difluoroazetidin-1-yl)-1,2,4-thiadiazole (CID 169036011) is 5-tert-butyl-3-(3,3-difluoroazetidin-1-yl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-tert-butyl-3-(3,3-difluoroazetidin-1-yl)-1,2,4-thiadiazole?
The canonical SMILES for 5-tert-butyl-3-(3,3-difluoroazetidin-1-yl)-1,2,4-thiadiazole is CC(C)(C)c1nc(N2CC(F)(F)C2)ns1.
What is the InChIKey of 5-tert-butyl-3-(3,3-difluoroazetidin-1-yl)-1,2,4-thiadiazole?
The InChIKey is MIQVVRXIEGAUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3S/c1-8(2,3)6-12-7(13-15-6)14-4-9(10,11)5-14/h4-5H2,1-3H3.
What are the key properties of 5-tert-butyl-3-(3,3-difluoroazetidin-1-yl)-1,2,4-thiadiazole?
5-tert-butyl-3-(3,3-difluoroazetidin-1-yl)-1,2,4-thiadiazole has a molecular weight of 233.29 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(3,3-difluoroazetidin-1-yl)-1,2,4-thiadiazole is sourced from PubChem (CID 169036011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).