3-(4-bromophenyl)-5-(4-methoxyphenyl)-1H-imidazole-2-thione

C16H13BrN2OS — CID 4277741

IUPAC3-(4-bromophenyl)-5-(4-methoxyphenyl)-1H-imidazole-2-thione
SMILESCOc1ccc(-c2cn(-c3ccc(Br)cc3)c(=S)[nH]2)cc1
InChIInChI=1S/C16H13BrN2OS/c1-20-14-8-2-11(3-9-14)15-10-19(16(21)18-15)13-6-4-12(17)5-7-13/h2-10H,1H3,(H,18,21)
InChIKeySVXUXYMDHFNNCL-UHFFFAOYSA-N
MW361.26 g/mol
LogP4.97
Rot. Bonds3

About 3-(4-bromophenyl)-5-(4-methoxyphenyl)-1H-imidazole-2-thione

3-(4-bromophenyl)-5-(4-methoxyphenyl)-1H-imidazole-2-thione (PubChem CID 4277741) has the molecular formula C16H13BrN2OS and a molecular weight of 361.26 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-(4-methoxyphenyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-(4-methoxyphenyl)-1H-imidazole-2-thione
PubChem CID4277741
Molecular FormulaC16H13BrN2OS
Molecular Weight361.26 g/mol
Exact Mass359.99
IUPAC Name3-(4-bromophenyl)-5-(4-methoxyphenyl)-1H-imidazole-2-thione
SMILESCOc1ccc(-c2cn(-c3ccc(Br)cc3)c(=S)[nH]2)cc1
InChIInChI=1S/C16H13BrN2OS/c1-20-14-8-2-11(3-9-14)15-10-19(16(21)18-15)13-6-4-12(17)5-7-13/h2-10H,1H3,(H,18,21)
InChIKeySVXUXYMDHFNNCL-UHFFFAOYSA-N
XLogP4.97
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-bromophenyl)-5-(4-methoxyphenyl)-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

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-(4-methoxyphenyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(4-bromophenyl)-5-(4-methoxyphenyl)-1H-imidazole-2-thione (CID 4277741) is 3-(4-bromophenyl)-5-(4-methoxyphenyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(4-bromophenyl)-5-(4-methoxyphenyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(4-bromophenyl)-5-(4-methoxyphenyl)-1H-imidazole-2-thione is COc1ccc(-c2cn(-c3ccc(Br)cc3)c(=S)[nH]2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-5-(4-methoxyphenyl)-1H-imidazole-2-thione?
The InChIKey is SVXUXYMDHFNNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2OS/c1-20-14-8-2-11(3-9-14)15-10-19(16(21)18-15)13-6-4-12(17)5-7-13/h2-10H,1H3,(H,18,21).
What are the key properties of 3-(4-bromophenyl)-5-(4-methoxyphenyl)-1H-imidazole-2-thione?
3-(4-bromophenyl)-5-(4-methoxyphenyl)-1H-imidazole-2-thione has a molecular weight of 361.26 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-(4-methoxyphenyl)-1H-imidazole-2-thione is sourced from PubChem (CID 4277741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).