6-bromo-5-fluoro-3-(7-methyloctyl)-1H-benzimidazole-2-thione

C16H22BrFN2S — CID 107816859

IUPAC6-bromo-5-fluoro-3-(7-methyloctyl)-1H-benzimidazole-2-thione
SMILESCC(C)CCCCCCn1c(=S)[nH]c2cc(Br)c(F)cc21
InChIInChI=1S/C16H22BrFN2S/c1-11(2)7-5-3-4-6-8-20-15-10-13(18)12(17)9-14(15)19-16(20)21/h9-11H,3-8H2,1-2H3,(H,19,21)
InChIKeyXAYONPMLFRGLSU-UHFFFAOYSA-N
MW373.34 g/mol
LogP6.21
Rot. Bonds7

About 6-bromo-5-fluoro-3-(7-methyloctyl)-1H-benzimidazole-2-thione

6-bromo-5-fluoro-3-(7-methyloctyl)-1H-benzimidazole-2-thione (PubChem CID 107816859) has the molecular formula C16H22BrFN2S and a molecular weight of 373.34 g/mol. Its IUPAC name is 6-bromo-5-fluoro-3-(7-methyloctyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-5-fluoro-3-(7-methyloctyl)-1H-benzimidazole-2-thione
PubChem CID107816859
Molecular FormulaC16H22BrFN2S
Molecular Weight373.34 g/mol
Exact Mass372.07
IUPAC Name6-bromo-5-fluoro-3-(7-methyloctyl)-1H-benzimidazole-2-thione
SMILESCC(C)CCCCCCn1c(=S)[nH]c2cc(Br)c(F)cc21
InChIInChI=1S/C16H22BrFN2S/c1-11(2)7-5-3-4-6-8-20-15-10-13(18)12(17)9-14(15)19-16(20)21/h9-11H,3-8H2,1-2H3,(H,19,21)
InChIKeyXAYONPMLFRGLSU-UHFFFAOYSA-N
XLogP6.21
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.34
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-5-fluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
CID 66088395
6-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione
CID 115326352
6-bromo-5-fluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione
CID 66088418
6-fluoro-5-methoxy-3-(4-methylpentyl)-1H-benzimidazole-2-thione
CID 63598397
6-bromo-3-[2-(diethylamino)ethyl]-5-fluoro-1H-benzimidazole-2-thione
CID 66088590
6-bromo-3-[2-(dimethylamino)propyl]-5-fluoro-1H-benzimidazole-2-thione
CID 66088990
6-bromo-5-fluoro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione
CID 66088015
6-bromo-5-fluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione
CID 106184945
5-bromo-3-(3-cyclopropylpropyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737934
6-bromo-5-fluoro-3-[2-(2-methylphenyl)ethyl]-1H-benzimidazole-2-thione
CID 79754728
ethyl 4-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate
CID 116737759
6-bromo-3-(cyclopropylmethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66088393

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-fluoro-3-(7-methyloctyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-5-fluoro-3-(7-methyloctyl)-1H-benzimidazole-2-thione (CID 107816859) is 6-bromo-5-fluoro-3-(7-methyloctyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-5-fluoro-3-(7-methyloctyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-5-fluoro-3-(7-methyloctyl)-1H-benzimidazole-2-thione is CC(C)CCCCCCn1c(=S)[nH]c2cc(Br)c(F)cc21.
What is the InChIKey of 6-bromo-5-fluoro-3-(7-methyloctyl)-1H-benzimidazole-2-thione?
The InChIKey is XAYONPMLFRGLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFN2S/c1-11(2)7-5-3-4-6-8-20-15-10-13(18)12(17)9-14(15)19-16(20)21/h9-11H,3-8H2,1-2H3,(H,19,21).
What are the key properties of 6-bromo-5-fluoro-3-(7-methyloctyl)-1H-benzimidazole-2-thione?
6-bromo-5-fluoro-3-(7-methyloctyl)-1H-benzimidazole-2-thione has a molecular weight of 373.34 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-fluoro-3-(7-methyloctyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 107816859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).