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Molecule
7-Chloro-1,3-Dihydro-5-Phenyl-2H-1,4-Benzodiazepine-2-Thione
CAS: 4547-02-8 · C15H11ClN2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4547-02-8
- Molecular Formula
- C15H11ClN2S
- Molecular Mass
- 286.79 g/mol
Identifiers
CAS Registry Number
4547-02-8
SMILES
SC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NC1
InChI Key
ULILTJWAJZIROM-UHFFFAOYSA-N
InChI
InChI=1S/C15H11ClN2S/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
Names and Synonyms
- 7-Chloro-1,3-Dihydro-5-Phenyl-2H-1,4-Benzodiazepine-2-Thione Systematic Name
- 2H-1,4-Benzodiazepine-2-thione, 7-chloro-1,3-dihydro-5-phenyl- Synonym
- 7-Chloro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepine-2-thione Synonym
- Demethylsulazepam Synonym
- 1,3-Dihydro-7-chloro-5-phenyl-2H-1,4-benzodiazepine-2-thione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.79 g/mol | CAS Common Chemistry |
| 286.78700000000003 g/mol | RDKit | |
| 286.787 g/mol | RDKit | |
| 286.777 g/mol | chempirical lib | |
| Canonical SMILES | S=C1NC=2C=CC(Cl)=CC2C(=NC1)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H11ClN2S/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=ULILTJWAJZIROM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 244-246 °C | CAS Common Chemistry |
| Name | 7-Chloro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepine-2-thione | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 24.72 Ų | RDKit |
| LogP | 4.150800000000003 | RDKit |
| 4.1508 | RDKit | |
| Molar Refractivity | 84.48100000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 286.03314703200004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 286.79 g/mol. Edit any field — others recompute live.
