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

C16H20BrFN2S — CID 66088025

IUPAC6-bromo-3-(1-cyclohexylpropyl)-5-fluoro-1H-benzimidazole-2-thione
SMILESCCC(C1CCCCC1)n1c(=S)[nH]c2cc(Br)c(F)cc21
InChIInChI=1S/C16H20BrFN2S/c1-2-14(10-6-4-3-5-7-10)20-15-9-12(18)11(17)8-13(15)19-16(20)21/h8-10,14H,2-7H2,1H3,(H,19,21)
InChIKeyBLWXJYKIMULPKO-UHFFFAOYSA-N
MW371.32 g/mol
LogP6.13
Rot. Bonds3

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

6-bromo-3-(1-cyclohexylpropyl)-5-fluoro-1H-benzimidazole-2-thione (PubChem CID 66088025) has the molecular formula C16H20BrFN2S and a molecular weight of 371.32 g/mol. Its IUPAC name is 6-bromo-3-(1-cyclohexylpropyl)-5-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-(1-cyclohexylpropyl)-5-fluoro-1H-benzimidazole-2-thione
PubChem CID66088025
Molecular FormulaC16H20BrFN2S
Molecular Weight371.32 g/mol
Exact Mass370.05
IUPAC Name6-bromo-3-(1-cyclohexylpropyl)-5-fluoro-1H-benzimidazole-2-thione
SMILESCCC(C1CCCCC1)n1c(=S)[nH]c2cc(Br)c(F)cc21
InChIInChI=1S/C16H20BrFN2S/c1-2-14(10-6-4-3-5-7-10)20-15-9-12(18)11(17)8-13(15)19-16(20)21/h8-10,14H,2-7H2,1H3,(H,19,21)
InChIKeyBLWXJYKIMULPKO-UHFFFAOYSA-N
XLogP6.13
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.32
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(1-cyclohexylpropyl)-5-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-(1-cyclohexylpropyl)-5-fluoro-1H-benzimidazole-2-thione (CID 66088025) is 6-bromo-3-(1-cyclohexylpropyl)-5-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-(1-cyclohexylpropyl)-5-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-(1-cyclohexylpropyl)-5-fluoro-1H-benzimidazole-2-thione is CCC(C1CCCCC1)n1c(=S)[nH]c2cc(Br)c(F)cc21.
What is the InChIKey of 6-bromo-3-(1-cyclohexylpropyl)-5-fluoro-1H-benzimidazole-2-thione?
The InChIKey is BLWXJYKIMULPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFN2S/c1-2-14(10-6-4-3-5-7-10)20-15-9-12(18)11(17)8-13(15)19-16(20)21/h8-10,14H,2-7H2,1H3,(H,19,21).
What are the key properties of 6-bromo-3-(1-cyclohexylpropyl)-5-fluoro-1H-benzimidazole-2-thione?
6-bromo-3-(1-cyclohexylpropyl)-5-fluoro-1H-benzimidazole-2-thione has a molecular weight of 371.32 g/mol, XLogP of 6.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(1-cyclohexylpropyl)-5-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 66088025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).