6-chloro-5-fluoro-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione

C14H16ClFN2S — CID 107414243

IUPAC6-chloro-5-fluoro-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
SMILESCC1CCC(Cn2c(=S)[nH]c3cc(Cl)c(F)cc32)C1
InChIInChI=1S/C14H16ClFN2S/c1-8-2-3-9(4-8)7-18-13-6-11(16)10(15)5-12(13)17-14(18)19/h5-6,8-9H,2-4,7H2,1H3,(H,17,19)
InChIKeyWPFPPLAXAOBPIM-UHFFFAOYSA-N
MW298.81 g/mol
LogP4.93
Rot. Bonds2

About 6-chloro-5-fluoro-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione

6-chloro-5-fluoro-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione (PubChem CID 107414243) has the molecular formula C14H16ClFN2S and a molecular weight of 298.81 g/mol. Its IUPAC name is 6-chloro-5-fluoro-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-5-fluoro-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
PubChem CID107414243
Molecular FormulaC14H16ClFN2S
Molecular Weight298.81 g/mol
Exact Mass298.07
IUPAC Name6-chloro-5-fluoro-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
SMILESCC1CCC(Cn2c(=S)[nH]c3cc(Cl)c(F)cc32)C1
InChIInChI=1S/C14H16ClFN2S/c1-8-2-3-9(4-8)7-18-13-6-11(16)10(15)5-12(13)17-14(18)19/h5-6,8-9H,2-4,7H2,1H3,(H,17,19)
InChIKeyWPFPPLAXAOBPIM-UHFFFAOYSA-N
XLogP4.93
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 54.93
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-chloro-5-fluoro-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-5-fluoro-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione (CID 107414243) is 6-chloro-5-fluoro-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-5-fluoro-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-5-fluoro-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione is CC1CCC(Cn2c(=S)[nH]c3cc(Cl)c(F)cc32)C1.
What is the InChIKey of 6-chloro-5-fluoro-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is WPFPPLAXAOBPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2S/c1-8-2-3-9(4-8)7-18-13-6-11(16)10(15)5-12(13)17-14(18)19/h5-6,8-9H,2-4,7H2,1H3,(H,17,19).
What are the key properties of 6-chloro-5-fluoro-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione?
6-chloro-5-fluoro-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 298.81 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-fluoro-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 107414243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).