3-phenyl-2H-1,2,4-thiadiazole-5-thione

C8H6N2S2 — CID 2795839

IUPAC3-phenyl-2H-1,2,4-thiadiazole-5-thione
SMILESS=c1nc(-c2ccccc2)[nH]s1
InChIInChI=1S/C8H6N2S2/c11-8-9-7(10-12-8)6-4-2-1-3-5-6/h1-5H,(H,9,10,11)
InChIKeyNAKQCFRTJSBUPT-UHFFFAOYSA-N
MW194.28 g/mol
LogP2.87
Rot. Bonds1

About 3-phenyl-2H-1,2,4-thiadiazole-5-thione

3-phenyl-2H-1,2,4-thiadiazole-5-thione (PubChem CID 2795839) has the molecular formula C8H6N2S2 and a molecular weight of 194.28 g/mol. Its IUPAC name is 3-phenyl-2H-1,2,4-thiadiazole-5-thione.

Molecular Properties

Compound Name3-phenyl-2H-1,2,4-thiadiazole-5-thione
PubChem CID2795839
Molecular FormulaC8H6N2S2
Molecular Weight194.28 g/mol
Exact Mass194.00
IUPAC Name3-phenyl-2H-1,2,4-thiadiazole-5-thione
SMILESS=c1nc(-c2ccccc2)[nH]s1
InChIInChI=1S/C8H6N2S2/c11-8-9-7(10-12-8)6-4-2-1-3-5-6/h1-5H,(H,9,10,11)
InChIKeyNAKQCFRTJSBUPT-UHFFFAOYSA-N
XLogP2.87
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2H-1,2,4-thiadiazole-5-thione?
The IUPAC name of 3-phenyl-2H-1,2,4-thiadiazole-5-thione (CID 2795839) is 3-phenyl-2H-1,2,4-thiadiazole-5-thione.
What is the SMILES notation for 3-phenyl-2H-1,2,4-thiadiazole-5-thione?
The canonical SMILES for 3-phenyl-2H-1,2,4-thiadiazole-5-thione is S=c1nc(-c2ccccc2)[nH]s1.
What is the InChIKey of 3-phenyl-2H-1,2,4-thiadiazole-5-thione?
The InChIKey is NAKQCFRTJSBUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2S2/c11-8-9-7(10-12-8)6-4-2-1-3-5-6/h1-5H,(H,9,10,11).
What are the key properties of 3-phenyl-2H-1,2,4-thiadiazole-5-thione?
3-phenyl-2H-1,2,4-thiadiazole-5-thione has a molecular weight of 194.28 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2H-1,2,4-thiadiazole-5-thione is sourced from PubChem (CID 2795839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).