Details of the Drug

General Information of Drug (ID: DMO5EBI)

Drug Name
3-dodecyl-1,1-dimethylthiourea
Synonyms CHEMBL251521; 3-dodecyl-1,1-dimethylthiourea
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 272.5
Logarithm of the Partition Coefficient (xlogp) 5.7
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C15H32N2S
IUPAC Name
3-dodecyl-1,1-dimethylthiourea
Canonical SMILES
CCCCCCCCCCCCNC(=S)N(C)C
InChI
InChI=1S/C15H32N2S/c1-4-5-6-7-8-9-10-11-12-13-14-16-15(18)17(2)3/h4-14H2,1-3H3,(H,16,18)
InChIKey
ZZKLRJUYYVBOIF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44442157
TTD ID
D06KWQ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bacterial Urease (Bact ureC) TTAS2UO URE1_KLEAE Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Facile one-pot synthesis of thio and selenourea derivatives: a new class of potent urease inhibitors. Bioorg Med Chem Lett. 2007 Nov 15;17(22):6387-91.