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

C22H17ClN2S — CID 139413985

IUPAC3-benzyl-7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESS=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1Cc1ccccc1
InChIInChI=1S/C22H17ClN2S/c23-17-11-12-19-18(14-17)21(16-9-5-2-6-10-16)24-20(22(26)25-19)13-15-7-3-1-4-8-15/h1-12,14,20H,13H2,(H,25,26)
InChIKeyRAQCQSYIUXJJCW-UHFFFAOYSA-N
MW376.91 g/mol
LogP5.54
Rot. Bonds3

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

3-benzyl-7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione (PubChem CID 139413985) has the molecular formula C22H17ClN2S and a molecular weight of 376.91 g/mol. Its IUPAC name is 3-benzyl-7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione.

Molecular Properties

Compound Name3-benzyl-7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
PubChem CID139413985
Molecular FormulaC22H17ClN2S
Molecular Weight376.91 g/mol
Exact Mass376.08
IUPAC Name3-benzyl-7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESS=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1Cc1ccccc1
InChIInChI=1S/C22H17ClN2S/c23-17-11-12-19-18(14-17)21(16-9-5-2-6-10-16)24-20(22(26)25-19)13-15-7-3-1-4-8-15/h1-12,14,20H,13H2,(H,25,26)
InChIKeyRAQCQSYIUXJJCW-UHFFFAOYSA-N
XLogP5.54
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.91
LogP ≤ 55.54
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-benzyl-7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione?
The IUPAC name of 3-benzyl-7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione (CID 139413985) is 3-benzyl-7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione.
What is the SMILES notation for 3-benzyl-7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione?
The canonical SMILES for 3-benzyl-7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione is S=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1Cc1ccccc1.
What is the InChIKey of 3-benzyl-7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione?
The InChIKey is RAQCQSYIUXJJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2S/c23-17-11-12-19-18(14-17)21(16-9-5-2-6-10-16)24-20(22(26)25-19)13-15-7-3-1-4-8-15/h1-12,14,20H,13H2,(H,25,26).
What are the key properties of 3-benzyl-7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione?
3-benzyl-7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione has a molecular weight of 376.91 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione is sourced from PubChem (CID 139413985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).