8-chloro-6,11-dihydroimidazo[1,2-c][1,3]benzodiazepine-5-thione

C11H8ClN3S — CID 13344906

IUPAC8-chloro-6,11-dihydroimidazo[1,2-c][1,3]benzodiazepine-5-thione
SMILESS=C1Nc2cc(Cl)ccc2Cc2nccn21
InChIInChI=1S/C11H8ClN3S/c12-8-2-1-7-5-10-13-3-4-15(10)11(16)14-9(7)6-8/h1-4,6H,5H2,(H,14,16)
InChIKeyJJVMYPPHGUCTGQ-UHFFFAOYSA-N
MW249.73 g/mol
LogP2.69
Rot. Bonds

About 8-chloro-6,11-dihydroimidazo[1,2-c][1,3]benzodiazepine-5-thione

8-chloro-6,11-dihydroimidazo[1,2-c][1,3]benzodiazepine-5-thione (PubChem CID 13344906) has the molecular formula C11H8ClN3S and a molecular weight of 249.73 g/mol. Its IUPAC name is 8-chloro-6,11-dihydroimidazo[1,2-c][1,3]benzodiazepine-5-thione.

Molecular Properties

Compound Name8-chloro-6,11-dihydroimidazo[1,2-c][1,3]benzodiazepine-5-thione
PubChem CID13344906
Molecular FormulaC11H8ClN3S
Molecular Weight249.73 g/mol
Exact Mass249.01
IUPAC Name8-chloro-6,11-dihydroimidazo[1,2-c][1,3]benzodiazepine-5-thione
SMILESS=C1Nc2cc(Cl)ccc2Cc2nccn21
InChIInChI=1S/C11H8ClN3S/c12-8-2-1-7-5-10-13-3-4-15(10)11(16)14-9(7)6-8/h1-4,6H,5H2,(H,14,16)
InChIKeyJJVMYPPHGUCTGQ-UHFFFAOYSA-N
XLogP2.69
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.73
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 8-chloro-6,11-dihydroimidazo[1,2-c][1,3]benzodiazepine-5-thione?
The IUPAC name of 8-chloro-6,11-dihydroimidazo[1,2-c][1,3]benzodiazepine-5-thione (CID 13344906) is 8-chloro-6,11-dihydroimidazo[1,2-c][1,3]benzodiazepine-5-thione.
What is the SMILES notation for 8-chloro-6,11-dihydroimidazo[1,2-c][1,3]benzodiazepine-5-thione?
The canonical SMILES for 8-chloro-6,11-dihydroimidazo[1,2-c][1,3]benzodiazepine-5-thione is S=C1Nc2cc(Cl)ccc2Cc2nccn21.
What is the InChIKey of 8-chloro-6,11-dihydroimidazo[1,2-c][1,3]benzodiazepine-5-thione?
The InChIKey is JJVMYPPHGUCTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3S/c12-8-2-1-7-5-10-13-3-4-15(10)11(16)14-9(7)6-8/h1-4,6H,5H2,(H,14,16).
What are the key properties of 8-chloro-6,11-dihydroimidazo[1,2-c][1,3]benzodiazepine-5-thione?
8-chloro-6,11-dihydroimidazo[1,2-c][1,3]benzodiazepine-5-thione has a molecular weight of 249.73 g/mol, XLogP of 2.69, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6,11-dihydroimidazo[1,2-c][1,3]benzodiazepine-5-thione is sourced from PubChem (CID 13344906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).