1-phenyl-2H-tetrazole-5-thione

C7H6N4S — CID 690730

IUPAC1-phenyl-2H-tetrazole-5-thione
SMILESS=c1nn[nH]n1-c1ccccc1
InChIInChI=1S/C7H6N4S/c12-7-8-9-10-11(7)6-4-2-1-3-5-6/h1-5H,(H,8,10,12)
InChIKeyGGZHVNZHFYCSEV-UHFFFAOYSA-N
MW178.22 g/mol
LogP1.32
Rot. Bonds1

About 1-phenyl-2H-tetrazole-5-thione

1-phenyl-2H-tetrazole-5-thione (PubChem CID 690730) has the molecular formula C7H6N4S and a molecular weight of 178.22 g/mol. Its IUPAC name is 1-phenyl-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-phenyl-2H-tetrazole-5-thione
PubChem CID690730
Molecular FormulaC7H6N4S
Molecular Weight178.22 g/mol
Exact Mass178.03
IUPAC Name1-phenyl-2H-tetrazole-5-thione
SMILESS=c1nn[nH]n1-c1ccccc1
InChIInChI=1S/C7H6N4S/c12-7-8-9-10-11(7)6-4-2-1-3-5-6/h1-5H,(H,8,10,12)
InChIKeyGGZHVNZHFYCSEV-UHFFFAOYSA-N
XLogP1.32
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.22
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-phenyl-2H-tetrazole-5-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 1-phenyl-2H-tetrazole-5-thione?
The IUPAC name of 1-phenyl-2H-tetrazole-5-thione (CID 690730) is 1-phenyl-2H-tetrazole-5-thione.
What is the SMILES notation for 1-phenyl-2H-tetrazole-5-thione?
The canonical SMILES for 1-phenyl-2H-tetrazole-5-thione is S=c1nn[nH]n1-c1ccccc1.
What is the InChIKey of 1-phenyl-2H-tetrazole-5-thione?
The InChIKey is GGZHVNZHFYCSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4S/c12-7-8-9-10-11(7)6-4-2-1-3-5-6/h1-5H,(H,8,10,12).
What are the key properties of 1-phenyl-2H-tetrazole-5-thione?
1-phenyl-2H-tetrazole-5-thione has a molecular weight of 178.22 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2H-tetrazole-5-thione is sourced from PubChem (CID 690730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).