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Molecule
Cimetidine
CAS: 51481-61-9 · C10H16N6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51481-61-9
- Molecular Formula
- C10H16N6S
- Molecular Mass
- 252.35 g/mol
Identifiers
CAS Registry Number
51481-61-9
SMILES
CN=C(NC#N)NCCSCc1[nH]cnc1C
InChI Key
AQIXAKUUQRKLND-UHFFFAOYSA-N
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)
Names and Synonyms
- Cimetidine Common Name
- Tamagret Synonym
- Fremet Synonym
- Ulcerex Synonym
- Tagamet HB 200 Synonym
- Tagamet HB Synonym
- 1-Cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine Synonym
- Guanidine, N-cyano-N′′-methyl-N′-[2-[[(4-methyl-1H-imidazol-5-yl)methyl]thio]ethyl]- Synonym
- Guanidine, N-cyano-N′-methyl-N′′-[2-[[(5-methyl-1H-imidazol-4-yl)methyl]thio]ethyl]- Synonym
- N-Cyano-N′′-methyl-N′-[2-[[(4-methyl-1H-imidazol-5-yl)methyl]thio]ethyl]guanidine Synonym
- Cimetidine Synonym
- N-Cyano-N′-methyl-N′′-[2-((4-methyl-5-imidazolyl)-methylthio)ethyl]guanidine Synonym
- Tagamet Synonym
- Eureceptor Synonym
- Histodil Synonym
- Biomet Synonym
- Ulcimet Synonym
- Cimetag Synonym
- Dyspamet Synonym
- Acinil Synonym
- Tametin Synonym
- Peptol Synonym
- Ulcofalk Synonym
- Cimal Synonym
- Tratul Synonym
- Ulcerfen Synonym
- Ulhys Synonym
- Ulcomedina Synonym
- Edalene Synonym
- Cimetum Synonym
- SKF 92334 Synonym
- Ulcedin Synonym
- Ulcedine Synonym
- Gastromet Synonym
- Ulcomet Synonym
- Acibilin Synonym
- NSC 335308 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 141-143 °C | CAS Common Chemistry |
| Name | Cimetidine | CAS Common Chemistry |
| Molecular Mass | 252.35 g/mol | CAS Common Chemistry |
| 252.347 g/mol | RDKit | |
| 253.348 g/mol | chempirical lib | |
| 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 |
| 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 |
| 0.5974 | RDKit | |
| Molar Refractivity | 69.59710000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 252.11571551199998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
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MW = 252.35 g/mol. Edit any field — others recompute live.
