Details of the Drug

General Information of Drug (ID: DMXMZRE)

Drug Name
3-(4-bromophenyl)-1,1-dimethylthiourea
Synonyms
3-(4-bromophenyl)-1,1-dimethylthiourea; CHEMBL249923; 75105-07-6; 3-(p-Bromophenyl)-1,1-dimethylthiourea; AC1NT9ZG; CTK2G1172; DTXSID30418775; YZPBPTSRPUXFGV-UHFFFAOYSA-N; STL265123; BDBM50223160; AKOS023092916; AKOS009470673; MCULE-1938000461; 1-(4-Bromophenyl)-3,3-dimethylthiourea; N'-(4-Bromophenyl)-N,N-dimethylthiourea #; Thiourea, N'-(4-bromophenyl)-N,N-dimethyl-
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): 0 Molecular Weight (mw) 259.17
Logarithm of the Partition Coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C9H11BrN2S
IUPAC Name
3-(4-bromophenyl)-1,1-dimethylthiourea
Canonical SMILES
CN(C)C(=S)NC1=CC=C(C=C1)Br
InChI
InChI=1S/C9H11BrN2S/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)
InChIKey
YZPBPTSRPUXFGV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5376123
CAS Number
75105-07-6
TTD ID
D0RL0F

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.