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

C14H10N4S2 — CID 71447035

IUPAC3-phenyl-5-phenyldiazenyl-1,3,4-thiadiazole-2-thione
SMILESS=c1sc(/N=N/c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C14H10N4S2/c19-14-18(12-9-5-2-6-10-12)17-13(20-14)16-15-11-7-3-1-4-8-11/h1-10H/b16-15+
InChIKeyAUNOLWPAUSFQGD-FOCLMDBBSA-N
MW298.40 g/mol
LogP5.08
Rot. Bonds3

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

3-phenyl-5-phenyldiazenyl-1,3,4-thiadiazole-2-thione (PubChem CID 71447035) has the molecular formula C14H10N4S2 and a molecular weight of 298.40 g/mol. Its IUPAC name is 3-phenyl-5-phenyldiazenyl-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name3-phenyl-5-phenyldiazenyl-1,3,4-thiadiazole-2-thione
PubChem CID71447035
Molecular FormulaC14H10N4S2
Molecular Weight298.40 g/mol
Exact Mass298.03
IUPAC Name3-phenyl-5-phenyldiazenyl-1,3,4-thiadiazole-2-thione
SMILESS=c1sc(/N=N/c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C14H10N4S2/c19-14-18(12-9-5-2-6-10-12)17-13(20-14)16-15-11-7-3-1-4-8-11/h1-10H/b16-15+
InChIKeyAUNOLWPAUSFQGD-FOCLMDBBSA-N
XLogP5.08
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.40
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-phenyldiazenyl-1,3,4-thiadiazole-2-thione?
The IUPAC name of 3-phenyl-5-phenyldiazenyl-1,3,4-thiadiazole-2-thione (CID 71447035) is 3-phenyl-5-phenyldiazenyl-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 3-phenyl-5-phenyldiazenyl-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 3-phenyl-5-phenyldiazenyl-1,3,4-thiadiazole-2-thione is S=c1sc(/N=N/c2ccccc2)nn1-c1ccccc1.
What is the InChIKey of 3-phenyl-5-phenyldiazenyl-1,3,4-thiadiazole-2-thione?
The InChIKey is AUNOLWPAUSFQGD-FOCLMDBBSA-N. The full InChI is InChI=1S/C14H10N4S2/c19-14-18(12-9-5-2-6-10-12)17-13(20-14)16-15-11-7-3-1-4-8-11/h1-10H/b16-15+.
What are the key properties of 3-phenyl-5-phenyldiazenyl-1,3,4-thiadiazole-2-thione?
3-phenyl-5-phenyldiazenyl-1,3,4-thiadiazole-2-thione has a molecular weight of 298.40 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-phenyldiazenyl-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 71447035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).