4-(trifluoromethyl)-1,3-benzodiazepine-2-thione

C10H5F3N2S — CID 54220801

IUPAC4-(trifluoromethyl)-1,3-benzodiazepine-2-thione
SMILESFC(F)(F)c1cc2ccccc2nc(=S)n1
InChIInChI=1S/C10H5F3N2S/c11-10(12,13)8-5-6-3-1-2-4-7(6)14-9(16)15-8/h1-5H
InChIKeyQCLKEAJTPLEPNU-UHFFFAOYSA-N
MW242.23 g/mol
LogP3.38
Rot. Bonds

About 4-(trifluoromethyl)-1,3-benzodiazepine-2-thione

4-(trifluoromethyl)-1,3-benzodiazepine-2-thione (PubChem CID 54220801) has the molecular formula C10H5F3N2S and a molecular weight of 242.23 g/mol. Its IUPAC name is 4-(trifluoromethyl)-1,3-benzodiazepine-2-thione.

Molecular Properties

Compound Name4-(trifluoromethyl)-1,3-benzodiazepine-2-thione
PubChem CID54220801
Molecular FormulaC10H5F3N2S
Molecular Weight242.23 g/mol
Exact Mass242.01
IUPAC Name4-(trifluoromethyl)-1,3-benzodiazepine-2-thione
SMILESFC(F)(F)c1cc2ccccc2nc(=S)n1
InChIInChI=1S/C10H5F3N2S/c11-10(12,13)8-5-6-3-1-2-4-7(6)14-9(16)15-8/h1-5H
InChIKeyQCLKEAJTPLEPNU-UHFFFAOYSA-N
XLogP3.38
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(trifluoromethyl)-1,3-benzodiazepine-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-1,3-benzodiazepine-2-thione?
The IUPAC name of 4-(trifluoromethyl)-1,3-benzodiazepine-2-thione (CID 54220801) is 4-(trifluoromethyl)-1,3-benzodiazepine-2-thione.
What is the SMILES notation for 4-(trifluoromethyl)-1,3-benzodiazepine-2-thione?
The canonical SMILES for 4-(trifluoromethyl)-1,3-benzodiazepine-2-thione is FC(F)(F)c1cc2ccccc2nc(=S)n1.
What is the InChIKey of 4-(trifluoromethyl)-1,3-benzodiazepine-2-thione?
The InChIKey is QCLKEAJTPLEPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N2S/c11-10(12,13)8-5-6-3-1-2-4-7(6)14-9(16)15-8/h1-5H.
What are the key properties of 4-(trifluoromethyl)-1,3-benzodiazepine-2-thione?
4-(trifluoromethyl)-1,3-benzodiazepine-2-thione has a molecular weight of 242.23 g/mol, XLogP of 3.38, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-1,3-benzodiazepine-2-thione is sourced from PubChem (CID 54220801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).