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

C7H9N3S — CID 57227705

IUPAC3-(1,2,3,6-tetrahydropyridin-3-yl)-1,2,5-thiadiazole
SMILESC1=CC(c2cnsn2)CNC1
InChIInChI=1S/C7H9N3S/c1-2-6(4-8-3-1)7-5-9-11-10-7/h1-2,5-6,8H,3-4H2
InChIKeyZYKMTMXCCLJSAK-UHFFFAOYSA-N
MW167.24 g/mol
LogP0.78
Rot. Bonds1

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

3-(1,2,3,6-tetrahydropyridin-3-yl)-1,2,5-thiadiazole (PubChem CID 57227705) has the molecular formula C7H9N3S and a molecular weight of 167.24 g/mol. Its IUPAC name is 3-(1,2,3,6-tetrahydropyridin-3-yl)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(1,2,3,6-tetrahydropyridin-3-yl)-1,2,5-thiadiazole
PubChem CID57227705
Molecular FormulaC7H9N3S
Molecular Weight167.24 g/mol
Exact Mass167.05
IUPAC Name3-(1,2,3,6-tetrahydropyridin-3-yl)-1,2,5-thiadiazole
SMILESC1=CC(c2cnsn2)CNC1
InChIInChI=1S/C7H9N3S/c1-2-6(4-8-3-1)7-5-9-11-10-7/h1-2,5-6,8H,3-4H2
InChIKeyZYKMTMXCCLJSAK-UHFFFAOYSA-N
XLogP0.78
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.24
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,6-tetrahydropyridin-3-yl)-1,2,5-thiadiazole?
The IUPAC name of 3-(1,2,3,6-tetrahydropyridin-3-yl)-1,2,5-thiadiazole (CID 57227705) is 3-(1,2,3,6-tetrahydropyridin-3-yl)-1,2,5-thiadiazole.
What is the SMILES notation for 3-(1,2,3,6-tetrahydropyridin-3-yl)-1,2,5-thiadiazole?
The canonical SMILES for 3-(1,2,3,6-tetrahydropyridin-3-yl)-1,2,5-thiadiazole is C1=CC(c2cnsn2)CNC1.
What is the InChIKey of 3-(1,2,3,6-tetrahydropyridin-3-yl)-1,2,5-thiadiazole?
The InChIKey is ZYKMTMXCCLJSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3S/c1-2-6(4-8-3-1)7-5-9-11-10-7/h1-2,5-6,8H,3-4H2.
What are the key properties of 3-(1,2,3,6-tetrahydropyridin-3-yl)-1,2,5-thiadiazole?
3-(1,2,3,6-tetrahydropyridin-3-yl)-1,2,5-thiadiazole has a molecular weight of 167.24 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,6-tetrahydropyridin-3-yl)-1,2,5-thiadiazole is sourced from PubChem (CID 57227705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).