cimetidine   

GtoPdb Ligand ID: 1231

Synonyms: cimetidine HCl | Tagamet®
cimetidine is an approved drug (FDA (1977))
Compound class: Synthetic organic
Comment: Cimetidine is a histamine H2 receptor antagonist.
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2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 114.19
Molecular weight 252.12
XLogP 1.02
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES N#CNC(=NC)NCCSCc1nc[nH]c1C
Isomeric SMILES N#CNC(=NC)NCCSCc1nc[nH]c1C
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)
InChI Key AQIXAKUUQRKLND-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (1977))
IUPAC Name
3-cyano-2-methyl-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
International Nonproprietary Names
INN number INN
3765 cimetidine
Synonyms
cimetidine HCl | Tagamet®
Database Links
BindingDB Ligand 50018991
CAS Registry No. 51481-61-9
ChEBI CHEBI:3699
ChEMBL Ligand CHEMBL30
DrugBank Ligand DB00501
DrugCentral Ligand 645
GtoPdb PubChem SID 135650099
PubChem CID 2756
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Wikipedia Cimetidine

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Tocris
Cimetidine
Cat. No. 0902