3-(4-bromo-3-methylphenyl)-4-methyl-1H-benzimidazole-2-thione

C15H13BrN2S — CID 115551632

IUPAC3-(4-bromo-3-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
SMILESCc1cc(-n2c(=S)[nH]c3cccc(C)c32)ccc1Br
InChIInChI=1S/C15H13BrN2S/c1-9-4-3-5-13-14(9)18(15(19)17-13)11-6-7-12(16)10(2)8-11/h3-8H,1-2H3,(H,17,19)
InChIKeyMVLQSDOPAUKXOF-UHFFFAOYSA-N
MW333.25 g/mol
LogP5.07
Rot. Bonds1

About 3-(4-bromo-3-methylphenyl)-4-methyl-1H-benzimidazole-2-thione

3-(4-bromo-3-methylphenyl)-4-methyl-1H-benzimidazole-2-thione (PubChem CID 115551632) has the molecular formula C15H13BrN2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenyl)-4-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(4-bromo-3-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
PubChem CID115551632
Molecular FormulaC15H13BrN2S
Molecular Weight333.25 g/mol
Exact Mass332.00
IUPAC Name3-(4-bromo-3-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
SMILESCc1cc(-n2c(=S)[nH]c3cccc(C)c32)ccc1Br
InChIInChI=1S/C15H13BrN2S/c1-9-4-3-5-13-14(9)18(15(19)17-13)11-6-7-12(16)10(2)8-11/h3-8H,1-2H3,(H,17,19)
InChIKeyMVLQSDOPAUKXOF-UHFFFAOYSA-N
XLogP5.07
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.25
LogP ≤ 55.07
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-(4-fluoro-3-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551891
3-(3-iodophenyl)-4-methyl-1H-benzimidazole-2-thione
CID 113333916
3-(4-bromo-2,3-dichlorophenyl)-4-methyl-1H-benzimidazole-2-thione
CID 107791511
3-(3,5-difluorophenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551666
3-(3,5-dimethoxyphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551624
4-methyl-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione
CID 115551617
3-(3-fluoro-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551997
5-bromo-3-(4-bromo-3-methylphenyl)-1H-benzimidazole-2-thione
CID 65347276
3-(5-bromo-2-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551722
3-(4-butylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551695
3-(4-bromo-3-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 63545824
4-(4-bromo-3-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62898020

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylphenyl)-4-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-(4-bromo-3-methylphenyl)-4-methyl-1H-benzimidazole-2-thione (CID 115551632) is 3-(4-bromo-3-methylphenyl)-4-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(4-bromo-3-methylphenyl)-4-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(4-bromo-3-methylphenyl)-4-methyl-1H-benzimidazole-2-thione is Cc1cc(-n2c(=S)[nH]c3cccc(C)c32)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methylphenyl)-4-methyl-1H-benzimidazole-2-thione?
The InChIKey is MVLQSDOPAUKXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2S/c1-9-4-3-5-13-14(9)18(15(19)17-13)11-6-7-12(16)10(2)8-11/h3-8H,1-2H3,(H,17,19).
What are the key properties of 3-(4-bromo-3-methylphenyl)-4-methyl-1H-benzimidazole-2-thione?
3-(4-bromo-3-methylphenyl)-4-methyl-1H-benzimidazole-2-thione has a molecular weight of 333.25 g/mol, XLogP of 5.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylphenyl)-4-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 115551632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).