5-bromo-3-octan-4-yl-1H-benzimidazole-2-thione

C15H21BrN2S — CID 106019468

IUPAC5-bromo-3-octan-4-yl-1H-benzimidazole-2-thione
SMILESCCCCC(CCC)n1c(=S)[nH]c2ccc(Br)cc21
InChIInChI=1S/C15H21BrN2S/c1-3-5-7-12(6-4-2)18-14-10-11(16)8-9-13(14)17-15(18)19/h8-10,12H,3-7H2,1-2H3,(H,17,19)
InChIKeyROBTXURNVQWMEU-UHFFFAOYSA-N
MW341.32 g/mol
LogP5.99
Rot. Bonds6

About 5-bromo-3-octan-4-yl-1H-benzimidazole-2-thione

5-bromo-3-octan-4-yl-1H-benzimidazole-2-thione (PubChem CID 106019468) has the molecular formula C15H21BrN2S and a molecular weight of 341.32 g/mol. Its IUPAC name is 5-bromo-3-octan-4-yl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-3-octan-4-yl-1H-benzimidazole-2-thione
PubChem CID106019468
Molecular FormulaC15H21BrN2S
Molecular Weight341.32 g/mol
Exact Mass340.06
IUPAC Name5-bromo-3-octan-4-yl-1H-benzimidazole-2-thione
SMILESCCCCC(CCC)n1c(=S)[nH]c2ccc(Br)cc21
InChIInChI=1S/C15H21BrN2S/c1-3-5-7-12(6-4-2)18-14-10-11(16)8-9-13(14)17-15(18)19/h8-10,12H,3-7H2,1-2H3,(H,17,19)
InChIKeyROBTXURNVQWMEU-UHFFFAOYSA-N
XLogP5.99
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.32
LogP ≤ 55.99
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

5-bromo-3-(1-methoxybutan-2-yl)-1H-benzimidazole-2-thione
CID 65346764
5-bromo-3-[5-(diethylamino)pentan-2-yl]-1H-benzimidazole-2-thione
CID 65346836
ethyl 2-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)propanoate
CID 65347476
6-bromo-3-(3-methylpentan-2-yl)-1H-benzimidazole-2-thione
CID 63547096
1-octan-4-yl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 106019425
2-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-3-methylbutanamide
CID 106346262
5-bromo-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione
CID 65346985
5-bromo-3-(2,3-dimethylbutyl)-1H-benzimidazole-2-thione
CID 65346910
6-bromo-3-pentyl-1H-benzimidazole-2-thione
CID 43659875
5-bromo-3-(2-methylsulfanylethyl)-1H-benzimidazole-2-thione
CID 65347295
5-bromo-3-(3-ethoxypropyl)-1H-benzimidazole-2-thione
CID 65347273
3-pentan-3-yl-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 113444488

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-octan-4-yl-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-3-octan-4-yl-1H-benzimidazole-2-thione (CID 106019468) is 5-bromo-3-octan-4-yl-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-3-octan-4-yl-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-3-octan-4-yl-1H-benzimidazole-2-thione is CCCCC(CCC)n1c(=S)[nH]c2ccc(Br)cc21.
What is the InChIKey of 5-bromo-3-octan-4-yl-1H-benzimidazole-2-thione?
The InChIKey is ROBTXURNVQWMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2S/c1-3-5-7-12(6-4-2)18-14-10-11(16)8-9-13(14)17-15(18)19/h8-10,12H,3-7H2,1-2H3,(H,17,19).
What are the key properties of 5-bromo-3-octan-4-yl-1H-benzimidazole-2-thione?
5-bromo-3-octan-4-yl-1H-benzimidazole-2-thione has a molecular weight of 341.32 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-octan-4-yl-1H-benzimidazole-2-thione is sourced from PubChem (CID 106019468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).