3-phenyl-2H-1,3,4-thiadiazole-2-thiol

C8H8N2S2 — CID 57305229

IUPAC3-phenyl-2H-1,3,4-thiadiazole-2-thiol
SMILESSC1SC=NN1c1ccccc1
InChIInChI=1S/C8H8N2S2/c11-8-10(9-6-12-8)7-4-2-1-3-5-7/h1-6,8,11H
InChIKeyHFCFKJFXMXBYFQ-UHFFFAOYSA-N
MW196.30 g/mol
LogP2.40
Rot. Bonds1

About 3-phenyl-2H-1,3,4-thiadiazole-2-thiol

3-phenyl-2H-1,3,4-thiadiazole-2-thiol (PubChem CID 57305229) has the molecular formula C8H8N2S2 and a molecular weight of 196.30 g/mol. Its IUPAC name is 3-phenyl-2H-1,3,4-thiadiazole-2-thiol.

Molecular Properties

Compound Name3-phenyl-2H-1,3,4-thiadiazole-2-thiol
PubChem CID57305229
Molecular FormulaC8H8N2S2
Molecular Weight196.30 g/mol
Exact Mass196.01
IUPAC Name3-phenyl-2H-1,3,4-thiadiazole-2-thiol
SMILESSC1SC=NN1c1ccccc1
InChIInChI=1S/C8H8N2S2/c11-8-10(9-6-12-8)7-4-2-1-3-5-7/h1-6,8,11H
InChIKeyHFCFKJFXMXBYFQ-UHFFFAOYSA-N
XLogP2.40
TPSA15.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.30
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2H-1,3,4-thiadiazole-2-thiol?
The IUPAC name of 3-phenyl-2H-1,3,4-thiadiazole-2-thiol (CID 57305229) is 3-phenyl-2H-1,3,4-thiadiazole-2-thiol.
What is the SMILES notation for 3-phenyl-2H-1,3,4-thiadiazole-2-thiol?
The canonical SMILES for 3-phenyl-2H-1,3,4-thiadiazole-2-thiol is SC1SC=NN1c1ccccc1.
What is the InChIKey of 3-phenyl-2H-1,3,4-thiadiazole-2-thiol?
The InChIKey is HFCFKJFXMXBYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2S2/c11-8-10(9-6-12-8)7-4-2-1-3-5-7/h1-6,8,11H.
What are the key properties of 3-phenyl-2H-1,3,4-thiadiazole-2-thiol?
3-phenyl-2H-1,3,4-thiadiazole-2-thiol has a molecular weight of 196.30 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2H-1,3,4-thiadiazole-2-thiol is sourced from PubChem (CID 57305229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).