4-(3,4-dichlorophenyl)-1,3-dihydro-1,5-benzodiazepine-2-thione

C15H10Cl2N2S — CID 22762366

IUPAC4-(3,4-dichlorophenyl)-1,3-dihydro-1,5-benzodiazepine-2-thione
SMILESS=C1CC(c2ccc(Cl)c(Cl)c2)=Nc2ccccc2N1
InChIInChI=1S/C15H10Cl2N2S/c16-10-6-5-9(7-11(10)17)14-8-15(20)19-13-4-2-1-3-12(13)18-14/h1-7H,8H2,(H,19,20)
InChIKeyCZCNFXRNJHBSLA-UHFFFAOYSA-N
MW321.23 g/mol
LogP5.26
Rot. Bonds1

About 4-(3,4-dichlorophenyl)-1,3-dihydro-1,5-benzodiazepine-2-thione

4-(3,4-dichlorophenyl)-1,3-dihydro-1,5-benzodiazepine-2-thione (PubChem CID 22762366) has the molecular formula C15H10Cl2N2S and a molecular weight of 321.23 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-1,3-dihydro-1,5-benzodiazepine-2-thione.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-1,3-dihydro-1,5-benzodiazepine-2-thione
PubChem CID22762366
Molecular FormulaC15H10Cl2N2S
Molecular Weight321.23 g/mol
Exact Mass319.99
IUPAC Name4-(3,4-dichlorophenyl)-1,3-dihydro-1,5-benzodiazepine-2-thione
SMILESS=C1CC(c2ccc(Cl)c(Cl)c2)=Nc2ccccc2N1
InChIInChI=1S/C15H10Cl2N2S/c16-10-6-5-9(7-11(10)17)14-8-15(20)19-13-4-2-1-3-12(13)18-14/h1-7H,8H2,(H,19,20)
InChIKeyCZCNFXRNJHBSLA-UHFFFAOYSA-N
XLogP5.26
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.23
LogP ≤ 55.26
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-(3,4-dichlorophenyl)-1,3-dihydro-1,5-benzodiazepine-2-thione?
The IUPAC name of 4-(3,4-dichlorophenyl)-1,3-dihydro-1,5-benzodiazepine-2-thione (CID 22762366) is 4-(3,4-dichlorophenyl)-1,3-dihydro-1,5-benzodiazepine-2-thione.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-1,3-dihydro-1,5-benzodiazepine-2-thione?
The canonical SMILES for 4-(3,4-dichlorophenyl)-1,3-dihydro-1,5-benzodiazepine-2-thione is S=C1CC(c2ccc(Cl)c(Cl)c2)=Nc2ccccc2N1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-1,3-dihydro-1,5-benzodiazepine-2-thione?
The InChIKey is CZCNFXRNJHBSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N2S/c16-10-6-5-9(7-11(10)17)14-8-15(20)19-13-4-2-1-3-12(13)18-14/h1-7H,8H2,(H,19,20).
What are the key properties of 4-(3,4-dichlorophenyl)-1,3-dihydro-1,5-benzodiazepine-2-thione?
4-(3,4-dichlorophenyl)-1,3-dihydro-1,5-benzodiazepine-2-thione has a molecular weight of 321.23 g/mol, XLogP of 5.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-1,3-dihydro-1,5-benzodiazepine-2-thione is sourced from PubChem (CID 22762366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).