5-quinolin-8-yl-3H-1,3,4-thiadiazole-2-thione

C11H7N3S2 — CID 106519659

IUPAC5-quinolin-8-yl-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(-c2cccc3cccnc23)s1
InChIInChI=1S/C11H7N3S2/c15-11-14-13-10(16-11)8-5-1-3-7-4-2-6-12-9(7)8/h1-6H,(H,14,15)
InChIKeyJIHLRDTUNRJNMX-UHFFFAOYSA-N
MW245.33 g/mol
LogP3.42
Rot. Bonds1

About 5-quinolin-8-yl-3H-1,3,4-thiadiazole-2-thione

5-quinolin-8-yl-3H-1,3,4-thiadiazole-2-thione (PubChem CID 106519659) has the molecular formula C11H7N3S2 and a molecular weight of 245.33 g/mol. Its IUPAC name is 5-quinolin-8-yl-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-quinolin-8-yl-3H-1,3,4-thiadiazole-2-thione
PubChem CID106519659
Molecular FormulaC11H7N3S2
Molecular Weight245.33 g/mol
Exact Mass245.01
IUPAC Name5-quinolin-8-yl-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(-c2cccc3cccnc23)s1
InChIInChI=1S/C11H7N3S2/c15-11-14-13-10(16-11)8-5-1-3-7-4-2-6-12-9(7)8/h1-6H,(H,14,15)
InChIKeyJIHLRDTUNRJNMX-UHFFFAOYSA-N
XLogP3.42
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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europium;1,10-phenanthroline
CID 20606755
bis(1,10-phenanthroline);dihydrobromide
CID 70430219
bis(8-(6-quinolin-8-yl-2-pyridinyl)quinoline);ruthenium(2+);dihexafluorophosphate
CID 139126602
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Frequently Asked Questions

What is the IUPAC name of 5-quinolin-8-yl-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-quinolin-8-yl-3H-1,3,4-thiadiazole-2-thione (CID 106519659) is 5-quinolin-8-yl-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-quinolin-8-yl-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-quinolin-8-yl-3H-1,3,4-thiadiazole-2-thione is S=c1[nH]nc(-c2cccc3cccnc23)s1.
What is the InChIKey of 5-quinolin-8-yl-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is JIHLRDTUNRJNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3S2/c15-11-14-13-10(16-11)8-5-1-3-7-4-2-6-12-9(7)8/h1-6H,(H,14,15).
What are the key properties of 5-quinolin-8-yl-3H-1,3,4-thiadiazole-2-thione?
5-quinolin-8-yl-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 245.33 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-quinolin-8-yl-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 106519659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).