Ranitidine

Athanor · official

C₁₃H₂₂N₄O₃S · 314.41 g/mol

IUPAC name: 1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine

Also called Zantac, H2 blocker

Drugs Rings

Open in Athanor

Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name: 1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
Synonyms: Zantac, H2 blocker, Gastrosedol
+ 39 more
Achedos, Duractin, Istomar, Microtid, Ptinolin, Quicran, Radinat, Ranidine, Raniogas, Ranisen, Raniter, Ranitiget, Rantacid, Raticina, Ulceranin, Urantac, Verlost, Vizerul, Weichilin, Xanidine, Zantadin, Acidex, Atural, Axoban, Ezopta, Logast, Mauran, Randin, Sampep, Taural, Vesyca, Weidos, Zantab, Ranin, Ul-Pep, 1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine, Ranitidinum [INN-Latin], Ranitidina [INN-Spanish], Major ranitidine
Molecular formula: C₁₃H₂₂N₄O₃S
Empirical formula: C₁₃H₂₂N₄O₃S
Molecular weight: 314.41 g/mol
Exact mass: 314.14126
CAS number: 66357-35-5
PubChem CID: 5039
Canonical SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C
Isomeric SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C
InChI: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3
InChIKey: VMXUWOKSQNHOCA-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms: 21
Rings: 1
Aromatic rings: 1
Fraction sp³ carbons (Fsp3): 0.54
H-bond donors: 2
H-bond acceptors: 7
Rotatable bonds: 10 computed here · PubChem 9
TPSA (Å²): 83.6 computed here · PubChem 112
Formal charge: 0
XLogP3: 0.3 PubChem
Complexity: 347 PubChem
Stereocenters: None
Double-bond geometry: None specified
Point group: C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C49.66%
H7.05%
N17.82%
O15.27%
S10.20%

Isotope pattern

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P: 1.46 Crippen (Wildman and Crippen 1999)
log S (water solubility): -2.22 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 3.01 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 314.41
log P ≤ 5 (Crippen): 1.46
H-bond donors ≤ 5: 2
H-bond acceptors ≤ 10: 7

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

No GHS hazard classification was found in the sources.

Safety data sheets on the supplier’s page: Shenghe Chemical, MolCore, Glentham Life Sciences Ltd..

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

[1]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[2]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
[3]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
·Literature on PubChem

Data last updated 2026-10-14.