4-(4-bromophenyl)-3-(2-methylpropyl)-1H-imidazole-2-thione

C13H15BrN2S — CID 4961656

IUPAC4-(4-bromophenyl)-3-(2-methylpropyl)-1H-imidazole-2-thione
SMILESCC(C)Cn1c(-c2ccc(Br)cc2)c[nH]c1=S
InChIInChI=1S/C13H15BrN2S/c1-9(2)8-16-12(7-15-13(16)17)10-3-5-11(14)6-4-10/h3-7,9H,8H2,1-2H3,(H,15,17)
InChIKeyAWLKTAVLOGNGLF-UHFFFAOYSA-N
MW311.25 g/mol
LogP4.63
Rot. Bonds3

About 4-(4-bromophenyl)-3-(2-methylpropyl)-1H-imidazole-2-thione

4-(4-bromophenyl)-3-(2-methylpropyl)-1H-imidazole-2-thione (PubChem CID 4961656) has the molecular formula C13H15BrN2S and a molecular weight of 311.25 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-(2-methylpropyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-(2-methylpropyl)-1H-imidazole-2-thione
PubChem CID4961656
Molecular FormulaC13H15BrN2S
Molecular Weight311.25 g/mol
Exact Mass310.01
IUPAC Name4-(4-bromophenyl)-3-(2-methylpropyl)-1H-imidazole-2-thione
SMILESCC(C)Cn1c(-c2ccc(Br)cc2)c[nH]c1=S
InChIInChI=1S/C13H15BrN2S/c1-9(2)8-16-12(7-15-13(16)17)10-3-5-11(14)6-4-10/h3-7,9H,8H2,1-2H3,(H,15,17)
InChIKeyAWLKTAVLOGNGLF-UHFFFAOYSA-N
XLogP4.63
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-(4-bromophenyl)-3-(2-methylpropyl)-1H-imidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Imidazole-2-thiol, 4-phenyl-
CID 1132611
1-allyl-5-phenyl-1,3-dihydro-2H-imidazole-2-thione
CID 856143
1-ethyl-5-phenyl-1H-imidazole-2-thiol
CID 4962052
4-(4-bromophenyl)-1-(2-phenylethyl)-1,3-dihydro-2H-imidazole-2-thione
CID 4277738
5-(4-bromophenyl)-1-[3-(propan-2-yloxy)propyl]-1H-imidazole-2-thiol
CID 4961590
1-[(4-Bromophenyl)methyl]-1,3-dihydro-2H-imidazole-2-thione
CID 44307075
4-(4-Bromo-phenyl)-1H-imidazole-2-thiol
CID 1133290
4-(4-Bromophenyl)-1,3-dihydro-2H-imidazol-2-one
CID 13149226
[(4-Bromophenyl)methyl]thiourea
CID 19856914
4-(4-bromophenyl)-6-methyl-3,4-dihydro-1H-pyrimidine-2-thione
CID 122188610
6-(4-Bromophenyl)-1,3,5-triazinane-2,4-dithione
CID 686214
1-methyl-5-phenyl-1H-imidazole-2-thiol
CID 716690

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3-(2-methylpropyl)-1H-imidazole-2-thione?
The IUPAC name of 4-(4-bromophenyl)-3-(2-methylpropyl)-1H-imidazole-2-thione (CID 4961656) is 4-(4-bromophenyl)-3-(2-methylpropyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-(4-bromophenyl)-3-(2-methylpropyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-(4-bromophenyl)-3-(2-methylpropyl)-1H-imidazole-2-thione is CC(C)Cn1c(-c2ccc(Br)cc2)c[nH]c1=S.
What is the InChIKey of 4-(4-bromophenyl)-3-(2-methylpropyl)-1H-imidazole-2-thione?
The InChIKey is AWLKTAVLOGNGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2S/c1-9(2)8-16-12(7-15-13(16)17)10-3-5-11(14)6-4-10/h3-7,9H,8H2,1-2H3,(H,15,17).
What are the key properties of 4-(4-bromophenyl)-3-(2-methylpropyl)-1H-imidazole-2-thione?
4-(4-bromophenyl)-3-(2-methylpropyl)-1H-imidazole-2-thione has a molecular weight of 311.25 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-(2-methylpropyl)-1H-imidazole-2-thione is sourced from PubChem (CID 4961656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).