1-phenyltetrazolidine-5-thione

C7H8N4S — CID 73472562

IUPAC1-phenyltetrazolidine-5-thione
SMILESS=C1NNNN1c1ccccc1
InChIInChI=1S/C7H8N4S/c12-7-8-9-10-11(7)6-4-2-1-3-5-6/h1-5,9-10H,(H,8,12)
InChIKeyPCANQHUYKKMMIY-UHFFFAOYSA-N
MW180.24 g/mol
LogP0.31
Rot. Bonds1

About 1-phenyltetrazolidine-5-thione

1-phenyltetrazolidine-5-thione (PubChem CID 73472562) has the molecular formula C7H8N4S and a molecular weight of 180.24 g/mol. Its IUPAC name is 1-phenyltetrazolidine-5-thione.

Molecular Properties

Compound Name1-phenyltetrazolidine-5-thione
PubChem CID73472562
Molecular FormulaC7H8N4S
Molecular Weight180.24 g/mol
Exact Mass180.05
IUPAC Name1-phenyltetrazolidine-5-thione
SMILESS=C1NNNN1c1ccccc1
InChIInChI=1S/C7H8N4S/c12-7-8-9-10-11(7)6-4-2-1-3-5-6/h1-5,9-10H,(H,8,12)
InChIKeyPCANQHUYKKMMIY-UHFFFAOYSA-N
XLogP0.31
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.24
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 1-phenyltetrazolidine-5-thione?
The IUPAC name of 1-phenyltetrazolidine-5-thione (CID 73472562) is 1-phenyltetrazolidine-5-thione.
What is the SMILES notation for 1-phenyltetrazolidine-5-thione?
The canonical SMILES for 1-phenyltetrazolidine-5-thione is S=C1NNNN1c1ccccc1.
What is the InChIKey of 1-phenyltetrazolidine-5-thione?
The InChIKey is PCANQHUYKKMMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4S/c12-7-8-9-10-11(7)6-4-2-1-3-5-6/h1-5,9-10H,(H,8,12).
What are the key properties of 1-phenyltetrazolidine-5-thione?
1-phenyltetrazolidine-5-thione has a molecular weight of 180.24 g/mol, XLogP of 0.31, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyltetrazolidine-5-thione is sourced from PubChem (CID 73472562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).