3-(2-cyclohexylethyl)-5-fluoro-1H-benzimidazole-2-thione

C15H19FN2S — CID 63545469

IUPAC3-(2-cyclohexylethyl)-5-fluoro-1H-benzimidazole-2-thione
SMILESFc1ccc2[nH]c(=S)n(CCC3CCCCC3)c2c1
InChIInChI=1S/C15H19FN2S/c16-12-6-7-13-14(10-12)18(15(19)17-13)9-8-11-4-2-1-3-5-11/h6-7,10-11H,1-5,8-9H2,(H,17,19)
InChIKeyZDBMMWDBVWLOPX-UHFFFAOYSA-N
MW278.40 g/mol
LogP4.81
Rot. Bonds3

About 3-(2-cyclohexylethyl)-5-fluoro-1H-benzimidazole-2-thione

3-(2-cyclohexylethyl)-5-fluoro-1H-benzimidazole-2-thione (PubChem CID 63545469) has the molecular formula C15H19FN2S and a molecular weight of 278.40 g/mol. Its IUPAC name is 3-(2-cyclohexylethyl)-5-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2-cyclohexylethyl)-5-fluoro-1H-benzimidazole-2-thione
PubChem CID63545469
Molecular FormulaC15H19FN2S
Molecular Weight278.40 g/mol
Exact Mass278.13
IUPAC Name3-(2-cyclohexylethyl)-5-fluoro-1H-benzimidazole-2-thione
SMILESFc1ccc2[nH]c(=S)n(CCC3CCCCC3)c2c1
InChIInChI=1S/C15H19FN2S/c16-12-6-7-13-14(10-12)18(15(19)17-13)9-8-11-4-2-1-3-5-11/h6-7,10-11H,1-5,8-9H2,(H,17,19)
InChIKeyZDBMMWDBVWLOPX-UHFFFAOYSA-N
XLogP4.81
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 54.81
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 3-(2-cyclohexylethyl)-5-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2-cyclohexylethyl)-5-fluoro-1H-benzimidazole-2-thione (CID 63545469) is 3-(2-cyclohexylethyl)-5-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2-cyclohexylethyl)-5-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2-cyclohexylethyl)-5-fluoro-1H-benzimidazole-2-thione is Fc1ccc2[nH]c(=S)n(CCC3CCCCC3)c2c1.
What is the InChIKey of 3-(2-cyclohexylethyl)-5-fluoro-1H-benzimidazole-2-thione?
The InChIKey is ZDBMMWDBVWLOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2S/c16-12-6-7-13-14(10-12)18(15(19)17-13)9-8-11-4-2-1-3-5-11/h6-7,10-11H,1-5,8-9H2,(H,17,19).
What are the key properties of 3-(2-cyclohexylethyl)-5-fluoro-1H-benzimidazole-2-thione?
3-(2-cyclohexylethyl)-5-fluoro-1H-benzimidazole-2-thione has a molecular weight of 278.40 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexylethyl)-5-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 63545469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).