4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione

C15H12N2S — CID 3032984

IUPAC4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione
SMILESS=C1CC(c2ccccc2)=Nc2ccccc2N1
InChIInChI=1S/C15H12N2S/c18-15-10-14(11-6-2-1-3-7-11)16-12-8-4-5-9-13(12)17-15/h1-9H,10H2,(H,17,18)
InChIKeyFXJFEZPRBYYKHS-UHFFFAOYSA-N
MW252.34 g/mol
LogP3.95
Rot. Bonds1

About 4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione

4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione (PubChem CID 3032984) has the molecular formula C15H12N2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione.

Molecular Properties

Compound Name4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione
PubChem CID3032984
Molecular FormulaC15H12N2S
Molecular Weight252.34 g/mol
Exact Mass252.07
IUPAC Name4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione
SMILESS=C1CC(c2ccccc2)=Nc2ccccc2N1
InChIInChI=1S/C15H12N2S/c18-15-10-14(11-6-2-1-3-7-11)16-12-8-4-5-9-13(12)17-15/h1-9H,10H2,(H,17,18)
InChIKeyFXJFEZPRBYYKHS-UHFFFAOYSA-N
XLogP3.95
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 53.95
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 4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione?
The IUPAC name of 4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione (CID 3032984) is 4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione.
What is the SMILES notation for 4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione?
The canonical SMILES for 4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione is S=C1CC(c2ccccc2)=Nc2ccccc2N1.
What is the InChIKey of 4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione?
The InChIKey is FXJFEZPRBYYKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2S/c18-15-10-14(11-6-2-1-3-7-11)16-12-8-4-5-9-13(12)17-15/h1-9H,10H2,(H,17,18).
What are the key properties of 4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione?
4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione has a molecular weight of 252.34 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione is sourced from PubChem (CID 3032984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).