5-phenyl-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-thione

C16H12N2O2S — CID 10494155

IUPAC5-phenyl-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-thione
SMILESS=C1Cc2cc3c(cc2C(c2ccccc2)=NN1)OCO3
InChIInChI=1S/C16H12N2O2S/c21-15-7-11-6-13-14(20-9-19-13)8-12(11)16(18-17-15)10-4-2-1-3-5-10/h1-6,8H,7,9H2,(H,17,21)
InChIKeyTVZBJEDTRYSZLY-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.64
Rot. Bonds1

About 5-phenyl-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-thione

5-phenyl-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-thione (PubChem CID 10494155) has the molecular formula C16H12N2O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is 5-phenyl-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-thione.

Molecular Properties

Compound Name5-phenyl-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-thione
PubChem CID10494155
Molecular FormulaC16H12N2O2S
Molecular Weight296.35 g/mol
Exact Mass296.06
IUPAC Name5-phenyl-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-thione
SMILESS=C1Cc2cc3c(cc2C(c2ccccc2)=NN1)OCO3
InChIInChI=1S/C16H12N2O2S/c21-15-7-11-6-13-14(20-9-19-13)8-12(11)16(18-17-15)10-4-2-1-3-5-10/h1-6,8H,7,9H2,(H,17,21)
InChIKeyTVZBJEDTRYSZLY-UHFFFAOYSA-N
XLogP2.64
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-phenyl-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-thione?
The IUPAC name of 5-phenyl-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-thione (CID 10494155) is 5-phenyl-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-thione.
What is the SMILES notation for 5-phenyl-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-thione?
The canonical SMILES for 5-phenyl-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-thione is S=C1Cc2cc3c(cc2C(c2ccccc2)=NN1)OCO3.
What is the InChIKey of 5-phenyl-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-thione?
The InChIKey is TVZBJEDTRYSZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S/c21-15-7-11-6-13-14(20-9-19-13)8-12(11)16(18-17-15)10-4-2-1-3-5-10/h1-6,8H,7,9H2,(H,17,21).
What are the key properties of 5-phenyl-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-thione?
5-phenyl-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-thione has a molecular weight of 296.35 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-thione is sourced from PubChem (CID 10494155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).