7-chloro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine-2-thione

• ChemBase ID: 164199
• Molecular Formular: C15H11ClN2S
• Molecular Mass: 286.77924
• Monoisotopic Mass: 286.03314704
• SMILES: c1c(cc2c(c1)NC(=S)CN=C2c1ccccc1)Cl
• Canonical SMILES: S=C1CN=C(c2c(N1)ccc(c2)Cl)c1ccccc1
• InChI: InChI=1S/C15H11ClN2S/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
• InChIKey: ULILTJWAJZIROM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine-2-thione
• IUPAC Traditional name: 7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
• Synonyms: 7-Chloro-5-phenyl-1,3-dihydro-benzo[e][1,4]diazepine-2-thione; 7-Chloro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepine-2-thione

Database IDs

• CAS Number: 4547-02-8
• PubChem SID: 162258334
• PubChem CID: 826706

CALCULATED PROPERTIES

• Acid pKa: 8.210233
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.0846853
• LogD (pH = 7.4): 4.0425057
• Log P: 4.10189
• Molar Refractivity: 84.6869 cm^3
• Polarizability: 31.860605 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Ethyl Acetate; Methanol
• Apperance: Yellow Solid
• Melting Point: 256-258°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer