3,4-diphenyl-1,4-dihydropyrazole-5-thione

C15H12N2S — CID 86657576

IUPAC3,4-diphenyl-1,4-dihydropyrazole-5-thione
SMILESS=C1NN=C(c2ccccc2)C1c1ccccc1
InChIInChI=1S/C15H12N2S/c18-15-13(11-7-3-1-4-8-11)14(16-17-15)12-9-5-2-6-10-12/h1-10,13H,(H,17,18)
InChIKeyPKGVUDSUBPUFOP-UHFFFAOYSA-N
MW252.34 g/mol
LogP3.11
Rot. Bonds2

About 3,4-diphenyl-1,4-dihydropyrazole-5-thione

3,4-diphenyl-1,4-dihydropyrazole-5-thione (PubChem CID 86657576) has the molecular formula C15H12N2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 3,4-diphenyl-1,4-dihydropyrazole-5-thione.

Molecular Properties

Compound Name3,4-diphenyl-1,4-dihydropyrazole-5-thione
PubChem CID86657576
Molecular FormulaC15H12N2S
Molecular Weight252.34 g/mol
Exact Mass252.07
IUPAC Name3,4-diphenyl-1,4-dihydropyrazole-5-thione
SMILESS=C1NN=C(c2ccccc2)C1c1ccccc1
InChIInChI=1S/C15H12N2S/c18-15-13(11-7-3-1-4-8-11)14(16-17-15)12-9-5-2-6-10-12/h1-10,13H,(H,17,18)
InChIKeyPKGVUDSUBPUFOP-UHFFFAOYSA-N
XLogP3.11
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3,4-diphenyl-1,4-dihydropyrazole-5-thione?
The IUPAC name of 3,4-diphenyl-1,4-dihydropyrazole-5-thione (CID 86657576) is 3,4-diphenyl-1,4-dihydropyrazole-5-thione.
What is the SMILES notation for 3,4-diphenyl-1,4-dihydropyrazole-5-thione?
The canonical SMILES for 3,4-diphenyl-1,4-dihydropyrazole-5-thione is S=C1NN=C(c2ccccc2)C1c1ccccc1.
What is the InChIKey of 3,4-diphenyl-1,4-dihydropyrazole-5-thione?
The InChIKey is PKGVUDSUBPUFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2S/c18-15-13(11-7-3-1-4-8-11)14(16-17-15)12-9-5-2-6-10-12/h1-10,13H,(H,17,18).
What are the key properties of 3,4-diphenyl-1,4-dihydropyrazole-5-thione?
3,4-diphenyl-1,4-dihydropyrazole-5-thione has a molecular weight of 252.34 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diphenyl-1,4-dihydropyrazole-5-thione is sourced from PubChem (CID 86657576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).