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Cimetidine Hydrochloride
CAS: 70059-30-2 | C10H17ClN6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
70059-30-2
Molecular Formula:
C10H17ClN6S
Molecular Mass:
288.81 g/mol
Names and Synonyms:
Cimetidine Hydrochloride
Guanidine, N-cyano-N′-methyl-N′′-[2-[[(4-methyl-1H-imidazol-5-yl)methyl]thio]ethyl]-, hydrochloride (1:1)
Guanidine, N-cyano-N′-methyl-N′′-[2-[[(5-methyl-1H-imidazol-4-yl)methyl]thio]ethyl]-, monohydrochloride
Cimetidine hydrochloride
Cimetex
Biomag
Brumetidina
Notul
Tagamet Liquid
Tagamet Injection
Aciloc
Identifiers:
SMILES:
CN=C(NC#N)NCCSCc1[nH]cnc1C.Cl
InChI:
InChI=1S/C10H16N6S.ClH/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11;/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14);1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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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 | 288.81 g/mol | CAS Common Chemistry |
| 288.808 g/mol | RDKit | |
| 288.09239322400003 g/mol | RDKit | |
| Canonical SMILES | Cl.N#CNC(=NCCSCC=1NC=NC1C)NC | CAS Common Chemistry |
| InChI | InChI=1S/C10H16N6S.ClH/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11;/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14);1H | CAS Common Chemistry |
| InChI Key | InChIKey=QJHCNBWLPSXHBL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cimetidine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 88.89 Ų | RDKit |
| LogP | 1.0191999999999999 | RDKit |
| Molar Refractivity | 76.84510000000002 | RDKit |
