3-[(3-bromophenyl)methyl]-4-phenyl-1H-imidazole-2-thione

C16H13BrN2S — CID 63550445

IUPAC3-[(3-bromophenyl)methyl]-4-phenyl-1H-imidazole-2-thione
SMILESS=c1[nH]cc(-c2ccccc2)n1Cc1cccc(Br)c1
InChIInChI=1S/C16H13BrN2S/c17-14-8-4-5-12(9-14)11-19-15(10-18-16(19)20)13-6-2-1-3-7-13/h1-10H,11H2,(H,18,20)
InChIKeyHTCJTLBWJNJLQN-UHFFFAOYSA-N
MW345.27 g/mol
LogP5.02
Rot. Bonds3

About 3-[(3-bromophenyl)methyl]-4-phenyl-1H-imidazole-2-thione

3-[(3-bromophenyl)methyl]-4-phenyl-1H-imidazole-2-thione (PubChem CID 63550445) has the molecular formula C16H13BrN2S and a molecular weight of 345.27 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methyl]-4-phenyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[(3-bromophenyl)methyl]-4-phenyl-1H-imidazole-2-thione
PubChem CID63550445
Molecular FormulaC16H13BrN2S
Molecular Weight345.27 g/mol
Exact Mass344.00
IUPAC Name3-[(3-bromophenyl)methyl]-4-phenyl-1H-imidazole-2-thione
SMILESS=c1[nH]cc(-c2ccccc2)n1Cc1cccc(Br)c1
InChIInChI=1S/C16H13BrN2S/c17-14-8-4-5-12(9-14)11-19-15(10-18-16(19)20)13-6-2-1-3-7-13/h1-10H,11H2,(H,18,20)
InChIKeyHTCJTLBWJNJLQN-UHFFFAOYSA-N
XLogP5.02
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.27
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(6-methyl-2-pyridinyl)methyl]-4-phenyl-1H-imidazole-2-thione
CID 62309107
3-[(5-methylthiophen-2-yl)methyl]-4-phenyl-1H-imidazole-2-thione
CID 55029844
1-[(3-bromophenyl)methyl]-2-phenylbenzimidazole
CID 17000494
3-[(1-methylcyclobutyl)methyl]-4-phenyl-1H-imidazole-2-thione
CID 114109212
1-[(3-bromophenyl)methyl]-4-methyl-2-oxo-6-phenylpyridine-3-carbonitrile
CID 142264655
2-(3-bromophenyl)-1-[(3-bromophenyl)methyl]benzimidazole
CID 4624826
3-(4-phenyl-2-sulfanylidene-1H-imidazol-3-yl)propanamide
CID 43553869
3-[(3-bromophenyl)methyl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 81138668
3-[(3-bromophenyl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 61410601
3-benzyl-4-propan-2-yl-1H-imidazole-2-thione
CID 12519164
3-benzyl-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 2779712
1-[(3-bromophenyl)methyl]-N,5-diphenyl-N-(2,4,6-trimethylphenyl)pyrrol-2-amine
CID 132509993

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methyl]-4-phenyl-1H-imidazole-2-thione?
The IUPAC name of 3-[(3-bromophenyl)methyl]-4-phenyl-1H-imidazole-2-thione (CID 63550445) is 3-[(3-bromophenyl)methyl]-4-phenyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-[(3-bromophenyl)methyl]-4-phenyl-1H-imidazole-2-thione?
The canonical SMILES for 3-[(3-bromophenyl)methyl]-4-phenyl-1H-imidazole-2-thione is S=c1[nH]cc(-c2ccccc2)n1Cc1cccc(Br)c1.
What is the InChIKey of 3-[(3-bromophenyl)methyl]-4-phenyl-1H-imidazole-2-thione?
The InChIKey is HTCJTLBWJNJLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2S/c17-14-8-4-5-12(9-14)11-19-15(10-18-16(19)20)13-6-2-1-3-7-13/h1-10H,11H2,(H,18,20).
What are the key properties of 3-[(3-bromophenyl)methyl]-4-phenyl-1H-imidazole-2-thione?
3-[(3-bromophenyl)methyl]-4-phenyl-1H-imidazole-2-thione has a molecular weight of 345.27 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methyl]-4-phenyl-1H-imidazole-2-thione is sourced from PubChem (CID 63550445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).