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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
Names and Synonyms:
7-Chloro-1,3-Dihydro-5-Phenyl-2H-1,4-Benzodiazepine-2-Thione
2H-1,4-Benzodiazepine-2-thione, 7-chloro-1,3-dihydro-5-phenyl-
7-Chloro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepine-2-thione
Demethylsulazepam
1,3-Dihydro-7-chloro-5-phenyl-2H-1,4-benzodiazepine-2-thione
Identifiers:
SMILES:
SC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NC1
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)
Key Properties
Melting Point
244-246 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.79 g/mol | CAS Common Chemistry |
| 286.78700000000003 g/mol | RDKit | |
| 286.03314703200004 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 84.48100000000002 | RDKit |
