Back to Search
Nizatidine
CAS: 76963-41-2 | C12H21N5O2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
76963-41-2
Molecular Formula:
C12H21N5O2S2
Molecular Mass:
331.47 g/mol
Names and Synonyms:
Nizatidine
1,1-Ethenediamine, N′-[2-[[[2-[(dimethylamino)methyl]-4-thiazolyl]methyl]thio]ethyl]-N-methyl-2-nitro-
1,1-Ethenediamine, N-[2-[[[2-[(dimethylamino)methyl]-4-thiazolyl]methyl]thio]ethyl]-N′-methyl-2-nitro-
N′-[2-[[[2-[(Dimethylamino)methyl]-4-thiazolyl]methyl]thio]ethyl]-N-methyl-2-nitro-1,1-ethenediamine
Nizatidine
LY 139037
Axid
Acinon
Tazac
Bonacid
Distaxid
Calmaxid
ZL 101
Nizax
Naxidine
Nizaxid
Cronizat
Zanizal
Gastrax
Identifiers:
SMILES:
CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1
InChI:
InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3
Key Properties
Melting Point
130-132 °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 | 331.47 g/mol | CAS Common Chemistry |
| 331.4670000000001 g/mol | RDKit | |
| 331.1136669120001 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=C(NC)NCCSCC=1N=C(SC1)CN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SGXXNSQHWDMGGP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130-132 °C | CAS Common Chemistry |
| Name | Nizatidine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.33 Ų | RDKit |
| LogP | 1.3224999999999998 | RDKit |
| Molar Refractivity | 87.80680000000004 | RDKit |
