Back to Search
Molecule
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
Identifiers
CAS Registry Number
70059-30-2
SMILES
CN=C(NC#N)NCCSCc1[nH]cnc1C.Cl
InChI Key
QJHCNBWLPSXHBL-UHFFFAOYSA-N
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
Names and Synonyms
- Cimetidine Hydrochloride Common Name
- Guanidine, N-cyano-N′-methyl-N′′-[2-[[(4-methyl-1H-imidazol-5-yl)methyl]thio]ethyl]-, hydrochloride (1:1) Synonym
- Guanidine, N-cyano-N′-methyl-N′′-[2-[[(5-methyl-1H-imidazol-4-yl)methyl]thio]ethyl]-, monohydrochloride Synonym
- Cimetidine hydrochloride Synonym
- Cimetex Synonym
- Biomag Synonym
- Brumetidina Synonym
- Notul Synonym
- Tagamet Liquid Synonym
- Tagamet Injection Synonym
- Aciloc Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 288.81 g/mol | CAS Common Chemistry |
| 288.808 g/mol | RDKit | |
| 289.806 g/mol | chempirical lib | |
| 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 |
| 1.0192 | RDKit | |
| Molar Refractivity | 76.84510000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 288.09239322400003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 288.81 g/mol. Edit any field — others recompute live.
