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

C15H11BrN2S — CID 5379120

IUPAC7-bromo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESS=C1CN=C(c2ccccc2)c2cc(Br)ccc2N1
InChIInChI=1S/C15H11BrN2S/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)
InChIKeyRGEBXTAQYWVMJZ-UHFFFAOYSA-N
MW331.24 g/mol
LogP4.04
Rot. Bonds1

About 7-bromo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione

7-bromo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione (PubChem CID 5379120) has the molecular formula C15H11BrN2S and a molecular weight of 331.24 g/mol. Its IUPAC name is 7-bromo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione.

Molecular Properties

Compound Name7-bromo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
PubChem CID5379120
Molecular FormulaC15H11BrN2S
Molecular Weight331.24 g/mol
Exact Mass329.98
IUPAC Name7-bromo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESS=C1CN=C(c2ccccc2)c2cc(Br)ccc2N1
InChIInChI=1S/C15H11BrN2S/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)
InChIKeyRGEBXTAQYWVMJZ-UHFFFAOYSA-N
XLogP4.04
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 54.04
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 7-bromo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione?
The IUPAC name of 7-bromo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione (CID 5379120) is 7-bromo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione.
What is the SMILES notation for 7-bromo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione?
The canonical SMILES for 7-bromo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione is S=C1CN=C(c2ccccc2)c2cc(Br)ccc2N1.
What is the InChIKey of 7-bromo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione?
The InChIKey is RGEBXTAQYWVMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2S/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).
What are the key properties of 7-bromo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione?
7-bromo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione has a molecular weight of 331.24 g/mol, XLogP of 4.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione is sourced from PubChem (CID 5379120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).