5-benzylthiadiazole-4-thiol

C9H8N2S2 — CID 14878537

IUPAC5-benzylthiadiazole-4-thiol
SMILESSc1nnsc1Cc1ccccc1
InChIInChI=1S/C9H8N2S2/c12-9-8(13-11-10-9)6-7-4-2-1-3-5-7/h1-5,12H,6H2
InChIKeyZRXIDRDJUOTHBO-UHFFFAOYSA-N
MW208.31 g/mol
LogP2.42
Rot. Bonds2

About 5-benzylthiadiazole-4-thiol

5-benzylthiadiazole-4-thiol (PubChem CID 14878537) has the molecular formula C9H8N2S2 and a molecular weight of 208.31 g/mol. Its IUPAC name is 5-benzylthiadiazole-4-thiol.

Molecular Properties

Compound Name5-benzylthiadiazole-4-thiol
PubChem CID14878537
Molecular FormulaC9H8N2S2
Molecular Weight208.31 g/mol
Exact Mass208.01
IUPAC Name5-benzylthiadiazole-4-thiol
SMILESSc1nnsc1Cc1ccccc1
InChIInChI=1S/C9H8N2S2/c12-9-8(13-11-10-9)6-7-4-2-1-3-5-7/h1-5,12H,6H2
InChIKeyZRXIDRDJUOTHBO-UHFFFAOYSA-N
XLogP2.42
TPSA25.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 52.42
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 5-benzylthiadiazole-4-thiol?
The IUPAC name of 5-benzylthiadiazole-4-thiol (CID 14878537) is 5-benzylthiadiazole-4-thiol.
What is the SMILES notation for 5-benzylthiadiazole-4-thiol?
The canonical SMILES for 5-benzylthiadiazole-4-thiol is Sc1nnsc1Cc1ccccc1.
What is the InChIKey of 5-benzylthiadiazole-4-thiol?
The InChIKey is ZRXIDRDJUOTHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2S2/c12-9-8(13-11-10-9)6-7-4-2-1-3-5-7/h1-5,12H,6H2.
What are the key properties of 5-benzylthiadiazole-4-thiol?
5-benzylthiadiazole-4-thiol has a molecular weight of 208.31 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylthiadiazole-4-thiol is sourced from PubChem (CID 14878537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).