5,11-dihydrobenzo[b][1,4]benzodiazepine-6-thione

C13H10N2S — CID 3032891

IUPAC5,11-dihydrobenzo[b][1,4]benzodiazepine-6-thione
SMILESS=C1Nc2ccccc2Nc2ccccc21
InChIInChI=1S/C13H10N2S/c16-13-9-5-1-2-6-10(9)14-11-7-3-4-8-12(11)15-13/h1-8,14H,(H,15,16)
InChIKeySZTCVSWEXLJTPD-UHFFFAOYSA-N
MW226.30 g/mol
LogP3.53
Rot. Bonds

About 5,11-dihydrobenzo[b][1,4]benzodiazepine-6-thione

5,11-dihydrobenzo[b][1,4]benzodiazepine-6-thione (PubChem CID 3032891) has the molecular formula C13H10N2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 5,11-dihydrobenzo[b][1,4]benzodiazepine-6-thione.

Molecular Properties

Compound Name5,11-dihydrobenzo[b][1,4]benzodiazepine-6-thione
PubChem CID3032891
Molecular FormulaC13H10N2S
Molecular Weight226.30 g/mol
Exact Mass226.06
IUPAC Name5,11-dihydrobenzo[b][1,4]benzodiazepine-6-thione
SMILESS=C1Nc2ccccc2Nc2ccccc21
InChIInChI=1S/C13H10N2S/c16-13-9-5-1-2-6-10(9)14-11-7-3-4-8-12(11)15-13/h1-8,14H,(H,15,16)
InChIKeySZTCVSWEXLJTPD-UHFFFAOYSA-N
XLogP3.53
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 53.53
H-Bond Donors ≤ 52
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 5,11-dihydrobenzo[b][1,4]benzodiazepine-6-thione?
The IUPAC name of 5,11-dihydrobenzo[b][1,4]benzodiazepine-6-thione (CID 3032891) is 5,11-dihydrobenzo[b][1,4]benzodiazepine-6-thione.
What is the SMILES notation for 5,11-dihydrobenzo[b][1,4]benzodiazepine-6-thione?
The canonical SMILES for 5,11-dihydrobenzo[b][1,4]benzodiazepine-6-thione is S=C1Nc2ccccc2Nc2ccccc21.
What is the InChIKey of 5,11-dihydrobenzo[b][1,4]benzodiazepine-6-thione?
The InChIKey is SZTCVSWEXLJTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2S/c16-13-9-5-1-2-6-10(9)14-11-7-3-4-8-12(11)15-13/h1-8,14H,(H,15,16).
What are the key properties of 5,11-dihydrobenzo[b][1,4]benzodiazepine-6-thione?
5,11-dihydrobenzo[b][1,4]benzodiazepine-6-thione has a molecular weight of 226.30 g/mol, XLogP of 3.53, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-dihydrobenzo[b][1,4]benzodiazepine-6-thione is sourced from PubChem (CID 3032891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).