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

C8H6N2S2 — CID 3035373

IUPAC5-phenyl-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(-c2ccccc2)s1
InChIInChI=1S/C8H6N2S2/c11-8-10-9-7(12-8)6-4-2-1-3-5-6/h1-5H,(H,10,11)
InChIKeyZTLMHGOWADYAHM-UHFFFAOYSA-N
MW194.28 g/mol
LogP2.87
Rot. Bonds1

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

5-phenyl-3H-1,3,4-thiadiazole-2-thione (PubChem CID 3035373) has the molecular formula C8H6N2S2 and a molecular weight of 194.28 g/mol. Its IUPAC name is 5-phenyl-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-phenyl-3H-1,3,4-thiadiazole-2-thione
PubChem CID3035373
Molecular FormulaC8H6N2S2
Molecular Weight194.28 g/mol
Exact Mass194.00
IUPAC Name5-phenyl-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(-c2ccccc2)s1
InChIInChI=1S/C8H6N2S2/c11-8-10-9-7(12-8)6-4-2-1-3-5-6/h1-5H,(H,10,11)
InChIKeyZTLMHGOWADYAHM-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'}

Analyze 5-phenyl-3H-1,3,4-thiadiazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-phenyl-3H-1,3,4-thiadiazole-2-thione (CID 3035373) is 5-phenyl-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-phenyl-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-phenyl-3H-1,3,4-thiadiazole-2-thione is S=c1[nH]nc(-c2ccccc2)s1.
What is the InChIKey of 5-phenyl-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is ZTLMHGOWADYAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2S2/c11-8-10-9-7(12-8)6-4-2-1-3-5-6/h1-5H,(H,10,11).
What are the key properties of 5-phenyl-3H-1,3,4-thiadiazole-2-thione?
5-phenyl-3H-1,3,4-thiadiazole-2-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 5-phenyl-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 3035373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).