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Molecule
Dibenzo[B,F][1,4]Thiazepine, 11-(1-Piperazinyl)-, Hydrochloride (1:2)
CAS: 111974-74-4 · C17H19Cl2N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 111974-74-4
- Molecular Formula
- C17H19Cl2N3S
- Molecular Mass
- 368.33 g/mol
Identifiers
CAS Registry Number
111974-74-4
SMILES
Cl.Cl.c1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1S2
InChI Key
PZQCQHZDUIIKFU-UHFFFAOYSA-N
InChI
InChI=1S/C17H17N3S.2ClH/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15;;/h1-8,18H,9-12H2;2*1H
Names and Synonyms
- Dibenzo[B,F][1,4]Thiazepine, 11-(1-Piperazinyl)-, Hydrochloride (1:2) Systematic Name
- 11-(1-Piperazinyl)-dibenzo[b,f][1,4]thiazepine dihydrochloride Synonym
- Dibenzo[b,f][1,4]thiazepine, 11-(1-piperazinyl)-, hydrochloride (1:2) Synonym
- Dibenzo[b,f][1,4]thiazepine, 11-(1-piperazinyl)-, dihydrochloride Synonym
- 11-Piperazinodibenzo[b,f][1,4]thiazepine dihydrochloride Synonym
- 11-Piperazin-1-yl-dibenzo[b,f][1,4]thiazepine dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 368.33 g/mol | CAS Common Chemistry |
| 368.3330000000001 g/mol | RDKit | |
| 368.333 g/mol | RDKit | |
| 368.32 g/mol | chempirical lib | |
| Canonical SMILES | Cl.N=1C=2C=CC=CC2SC=3C=CC=CC3C1N4CCNCC4 | CAS Common Chemistry |
| InChI | InChI=1S/C17H17N3S.2ClH/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15;;/h1-8,18H,9-12H2;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=PZQCQHZDUIIKFU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dibenzo[b,f][1,4]thiazepine, 11-(1-piperazinyl)-, hydrochloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 27.63 Ų | RDKit |
| LogP | 3.9783000000000026 | RDKit |
| 3.9783 | RDKit | |
| Molar Refractivity | 102.1427 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 367.06767396800007 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
180
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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 = 368.33 g/mol. Edit any field — others recompute live.
