Back to Search
Cimetidine
CAS: 51481-61-9 | C10H16N6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51481-61-9
Molecular Formula:
C10H16N6S
Molecular Mass:
252.35 g/mol
Names and Synonyms:
Cimetidine
Tamagret
Fremet
Ulcerex
Tagamet HB 200
Tagamet HB
1-Cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
Guanidine, N-cyano-N′′-methyl-N′-[2-[[(4-methyl-1H-imidazol-5-yl)methyl]thio]ethyl]-
Guanidine, N-cyano-N′-methyl-N′′-[2-[[(5-methyl-1H-imidazol-4-yl)methyl]thio]ethyl]-
N-Cyano-N′′-methyl-N′-[2-[[(4-methyl-1H-imidazol-5-yl)methyl]thio]ethyl]guanidine
Cimetidine
N-Cyano-N′-methyl-N′′-[2-((4-methyl-5-imidazolyl)-methylthio)ethyl]guanidine
Tagamet
Eureceptor
Histodil
Biomet
Ulcimet
Cimetag
Dyspamet
Acinil
Tametin
Peptol
Ulcofalk
Cimal
Tratul
Ulcerfen
Ulhys
Ulcomedina
Edalene
Cimetum
SKF 92334
Ulcedin
Ulcedine
Gastromet
Ulcomet
Acibilin
NSC 335308
Identifiers:
SMILES:
CN=C(NC#N)NCCSCc1[nH]cnc1C
InChI:
InChI=1S/C10H16N6S/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)
Key Properties
Melting Point
141-143 °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 | 252.35 g/mol | CAS Common Chemistry |
| 252.347 g/mol | RDKit | |
| 252.11571551199998 g/mol | RDKit | |
| Canonical SMILES | N#CNC(=NCCSCC=1NC=NC1C)NC | CAS Common Chemistry |
| InChI | InChI=1S/C10H16N6S/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) | CAS Common Chemistry |
| InChI Key | InChIKey=AQIXAKUUQRKLND-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 141-143 °C | CAS Common Chemistry |
| Name | Cimetidine | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 0.5973999999999997 | RDKit |
| Molar Refractivity | 69.59710000000001 | RDKit |
