8-methoxy-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione

C16H14N2OS — CID 3422836

IUPAC8-methoxy-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione
SMILESCOc1ccc2c(c1)NC(=S)CC(c1ccccc1)=N2
InChIInChI=1S/C16H14N2OS/c1-19-12-7-8-13-15(9-12)18-16(20)10-14(17-13)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,18,20)
InChIKeyGEJQQZQAKCMMFY-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.96
Rot. Bonds2

About 8-methoxy-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione

8-methoxy-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione (PubChem CID 3422836) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is 8-methoxy-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione.

Molecular Properties

Compound Name8-methoxy-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione
PubChem CID3422836
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC Name8-methoxy-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione
SMILESCOc1ccc2c(c1)NC(=S)CC(c1ccccc1)=N2
InChIInChI=1S/C16H14N2OS/c1-19-12-7-8-13-15(9-12)18-16(20)10-14(17-13)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,18,20)
InChIKeyGEJQQZQAKCMMFY-UHFFFAOYSA-N
XLogP3.96
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.96
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-methoxy-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione?
The IUPAC name of 8-methoxy-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione (CID 3422836) is 8-methoxy-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione.
What is the SMILES notation for 8-methoxy-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione?
The canonical SMILES for 8-methoxy-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione is COc1ccc2c(c1)NC(=S)CC(c1ccccc1)=N2.
What is the InChIKey of 8-methoxy-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione?
The InChIKey is GEJQQZQAKCMMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS/c1-19-12-7-8-13-15(9-12)18-16(20)10-14(17-13)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,18,20).
What are the key properties of 8-methoxy-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione?
8-methoxy-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione has a molecular weight of 282.37 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione is sourced from PubChem (CID 3422836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).