4-phenyldithiazole-5-thione

C8H5NS3 — CID 44569430

IUPAC4-phenyldithiazole-5-thione
SMILESS=c1ssnc1-c1ccccc1
InChIInChI=1S/C8H5NS3/c10-8-7(9-12-11-8)6-4-2-1-3-5-6/h1-5H
InChIKeyNBJKKLYWWGHMLD-UHFFFAOYSA-N
MW211.34 g/mol
LogP3.60
Rot. Bonds1

About 4-phenyldithiazole-5-thione

4-phenyldithiazole-5-thione (PubChem CID 44569430) has the molecular formula C8H5NS3 and a molecular weight of 211.34 g/mol. Its IUPAC name is 4-phenyldithiazole-5-thione.

Molecular Properties

Compound Name4-phenyldithiazole-5-thione
PubChem CID44569430
Molecular FormulaC8H5NS3
Molecular Weight211.34 g/mol
Exact Mass210.96
IUPAC Name4-phenyldithiazole-5-thione
SMILESS=c1ssnc1-c1ccccc1
InChIInChI=1S/C8H5NS3/c10-8-7(9-12-11-8)6-4-2-1-3-5-6/h1-5H
InChIKeyNBJKKLYWWGHMLD-UHFFFAOYSA-N
XLogP3.60
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.34
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-phenyldithiazole-5-thione?
The IUPAC name of 4-phenyldithiazole-5-thione (CID 44569430) is 4-phenyldithiazole-5-thione.
What is the SMILES notation for 4-phenyldithiazole-5-thione?
The canonical SMILES for 4-phenyldithiazole-5-thione is S=c1ssnc1-c1ccccc1.
What is the InChIKey of 4-phenyldithiazole-5-thione?
The InChIKey is NBJKKLYWWGHMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NS3/c10-8-7(9-12-11-8)6-4-2-1-3-5-6/h1-5H.
What are the key properties of 4-phenyldithiazole-5-thione?
4-phenyldithiazole-5-thione has a molecular weight of 211.34 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyldithiazole-5-thione is sourced from PubChem (CID 44569430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).