3-cyclohexyl-6-fluoro-1H-benzimidazole-2-thione

C13H15FN2S — CID 43660082

IUPAC3-cyclohexyl-6-fluoro-1H-benzimidazole-2-thione
SMILESFc1ccc2c(c1)[nH]c(=S)n2C1CCCCC1
InChIInChI=1S/C13H15FN2S/c14-9-6-7-12-11(8-9)15-13(17)16(12)10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,15,17)
InChIKeyZVRXWTAJWUCBLN-UHFFFAOYSA-N
MW250.34 g/mol
LogP4.34
Rot. Bonds1

About 3-cyclohexyl-6-fluoro-1H-benzimidazole-2-thione

3-cyclohexyl-6-fluoro-1H-benzimidazole-2-thione (PubChem CID 43660082) has the molecular formula C13H15FN2S and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-cyclohexyl-6-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-cyclohexyl-6-fluoro-1H-benzimidazole-2-thione
PubChem CID43660082
Molecular FormulaC13H15FN2S
Molecular Weight250.34 g/mol
Exact Mass250.09
IUPAC Name3-cyclohexyl-6-fluoro-1H-benzimidazole-2-thione
SMILESFc1ccc2c(c1)[nH]c(=S)n2C1CCCCC1
InChIInChI=1S/C13H15FN2S/c14-9-6-7-12-11(8-9)15-13(17)16(12)10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,15,17)
InChIKeyZVRXWTAJWUCBLN-UHFFFAOYSA-N
XLogP4.34
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 54.34
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-cyclohexyl-6-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-cyclohexyl-6-fluoro-1H-benzimidazole-2-thione (CID 43660082) is 3-cyclohexyl-6-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-cyclohexyl-6-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-cyclohexyl-6-fluoro-1H-benzimidazole-2-thione is Fc1ccc2c(c1)[nH]c(=S)n2C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-6-fluoro-1H-benzimidazole-2-thione?
The InChIKey is ZVRXWTAJWUCBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2S/c14-9-6-7-12-11(8-9)15-13(17)16(12)10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,15,17).
What are the key properties of 3-cyclohexyl-6-fluoro-1H-benzimidazole-2-thione?
3-cyclohexyl-6-fluoro-1H-benzimidazole-2-thione has a molecular weight of 250.34 g/mol, XLogP of 4.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-6-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 43660082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).