4-phenyl-1-prop-2-enyl-3H-1,5-benzodiazepine-2-thione

C18H16N2S — CID 9497609

IUPAC4-phenyl-1-prop-2-enyl-3H-1,5-benzodiazepine-2-thione
SMILESC=CCN1C(=S)CC(c2ccccc2)=Nc2ccccc21
InChIInChI=1S/C18H16N2S/c1-2-12-20-17-11-7-6-10-15(17)19-16(13-18(20)21)14-8-4-3-5-9-14/h2-11H,1,12-13H2
InChIKeyRATRPHLXGKEEIS-UHFFFAOYSA-N
MW292.41 g/mol
LogP4.53
Rot. Bonds3

About 4-phenyl-1-prop-2-enyl-3H-1,5-benzodiazepine-2-thione

4-phenyl-1-prop-2-enyl-3H-1,5-benzodiazepine-2-thione (PubChem CID 9497609) has the molecular formula C18H16N2S and a molecular weight of 292.41 g/mol. Its IUPAC name is 4-phenyl-1-prop-2-enyl-3H-1,5-benzodiazepine-2-thione.

Molecular Properties

Compound Name4-phenyl-1-prop-2-enyl-3H-1,5-benzodiazepine-2-thione
PubChem CID9497609
Molecular FormulaC18H16N2S
Molecular Weight292.41 g/mol
Exact Mass292.10
IUPAC Name4-phenyl-1-prop-2-enyl-3H-1,5-benzodiazepine-2-thione
SMILESC=CCN1C(=S)CC(c2ccccc2)=Nc2ccccc21
InChIInChI=1S/C18H16N2S/c1-2-12-20-17-11-7-6-10-15(17)19-16(13-18(20)21)14-8-4-3-5-9-14/h2-11H,1,12-13H2
InChIKeyRATRPHLXGKEEIS-UHFFFAOYSA-N
XLogP4.53
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-prop-2-enyl-3H-1,5-benzodiazepine-2-thione?
The IUPAC name of 4-phenyl-1-prop-2-enyl-3H-1,5-benzodiazepine-2-thione (CID 9497609) is 4-phenyl-1-prop-2-enyl-3H-1,5-benzodiazepine-2-thione.
What is the SMILES notation for 4-phenyl-1-prop-2-enyl-3H-1,5-benzodiazepine-2-thione?
The canonical SMILES for 4-phenyl-1-prop-2-enyl-3H-1,5-benzodiazepine-2-thione is C=CCN1C(=S)CC(c2ccccc2)=Nc2ccccc21.
What is the InChIKey of 4-phenyl-1-prop-2-enyl-3H-1,5-benzodiazepine-2-thione?
The InChIKey is RATRPHLXGKEEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2S/c1-2-12-20-17-11-7-6-10-15(17)19-16(13-18(20)21)14-8-4-3-5-9-14/h2-11H,1,12-13H2.
What are the key properties of 4-phenyl-1-prop-2-enyl-3H-1,5-benzodiazepine-2-thione?
4-phenyl-1-prop-2-enyl-3H-1,5-benzodiazepine-2-thione has a molecular weight of 292.41 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-prop-2-enyl-3H-1,5-benzodiazepine-2-thione is sourced from PubChem (CID 9497609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).