5-bromo-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione

C12H15BrN2S — CID 65346985

IUPAC5-bromo-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione
SMILESCCC(C)(C)n1c(=S)[nH]c2ccc(Br)cc21
InChIInChI=1S/C12H15BrN2S/c1-4-12(2,3)15-10-7-8(13)5-6-9(10)14-11(15)16/h5-7H,4H2,1-3H3,(H,14,16)
InChIKeyXDYZHVNSUGQXTR-UHFFFAOYSA-N
MW299.24 g/mol
LogP4.61
Rot. Bonds2

About 5-bromo-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione

5-bromo-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione (PubChem CID 65346985) has the molecular formula C12H15BrN2S and a molecular weight of 299.24 g/mol. Its IUPAC name is 5-bromo-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione
PubChem CID65346985
Molecular FormulaC12H15BrN2S
Molecular Weight299.24 g/mol
Exact Mass298.01
IUPAC Name5-bromo-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione
SMILESCCC(C)(C)n1c(=S)[nH]c2ccc(Br)cc21
InChIInChI=1S/C12H15BrN2S/c1-4-12(2,3)15-10-7-8(13)5-6-9(10)14-11(15)16/h5-7H,4H2,1-3H3,(H,14,16)
InChIKeyXDYZHVNSUGQXTR-UHFFFAOYSA-N
XLogP4.61
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 54.61
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

6-bromo-3-(3-ethylpentan-3-yl)-1H-benzimidazole-2-thione
CID 65038884
5-bromo-3-(2-methylsulfanylethyl)-1H-benzimidazole-2-thione
CID 65347295
6-chloro-5-fluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione
CID 66079218
5-bromo-3-(2,3-dimethylbutyl)-1H-benzimidazole-2-thione
CID 65346910
5-fluoro-3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione
CID 63546754
5-bromo-3-(3-ethoxypropyl)-1H-benzimidazole-2-thione
CID 65347273
5-methyl-3-(2-methylbutan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 81138122
4,5-difluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione
CID 55085934
5-bromo-3-[2-(1-methylpiperidin-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 114516225
5-bromo-3-octan-4-yl-1H-benzimidazole-2-thione
CID 106019468
5-bromo-6-fluoro-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione
CID 106328863
5-bromo-3-(1-methoxybutan-2-yl)-1H-benzimidazole-2-thione
CID 65346764

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione (CID 65346985) is 5-bromo-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione is CCC(C)(C)n1c(=S)[nH]c2ccc(Br)cc21.
What is the InChIKey of 5-bromo-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione?
The InChIKey is XDYZHVNSUGQXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2S/c1-4-12(2,3)15-10-7-8(13)5-6-9(10)14-11(15)16/h5-7H,4H2,1-3H3,(H,14,16).
What are the key properties of 5-bromo-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione?
5-bromo-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione has a molecular weight of 299.24 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 65346985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).