thiamylal   

GtoPdb Ligand ID: 7305

Synonyms: Surital®
thiamylal is an approved drug
Compound class: Synthetic organic
Comment: Thiamylal is a barbiturate with sedative, anticonvulsant and hypnotic effects.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 97.27
Molecular weight 254.11
XLogP 2.82
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCCC(C1(CC=C)C(=NC(=S)N=C1O)O)C
Isomeric SMILES CCCC(C1(CC=C)C(=NC(=S)N=C1O)O)C
InChI InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)
InChI Key XLOMZPUITCYLMJ-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Approved drug? Yes
IUPAC Name
4,6-dihydroxy-5-(pentan-2-yl)-5-(prop-2-en-1-yl)-2,5-dihydropyrimidine-2-thione
Synonyms
Surital®
Database Links
CAS Registry No. 77-27-0
ChEMBL Ligand CHEMBL440
DrugBank Ligand DB01154
DrugCentral Ligand 2626
GtoPdb PubChem SID 178103878
PubChem CID 3032285
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Wikipedia Thiamylal