4-chloro-3-(2-methylcyclohexyl)-1H-benzimidazole-2-thione

C14H17ClN2S — CID 43660121

IUPAC4-chloro-3-(2-methylcyclohexyl)-1H-benzimidazole-2-thione
SMILESCC1CCCCC1n1c(=S)[nH]c2cccc(Cl)c21
InChIInChI=1S/C14H17ClN2S/c1-9-5-2-3-8-12(9)17-13-10(15)6-4-7-11(13)16-14(17)18/h4,6-7,9,12H,2-3,5,8H2,1H3,(H,16,18)
InChIKeyLLHGYPIJGKJIJX-UHFFFAOYSA-N
MW280.82 g/mol
LogP5.10
Rot. Bonds1

About 4-chloro-3-(2-methylcyclohexyl)-1H-benzimidazole-2-thione

4-chloro-3-(2-methylcyclohexyl)-1H-benzimidazole-2-thione (PubChem CID 43660121) has the molecular formula C14H17ClN2S and a molecular weight of 280.82 g/mol. Its IUPAC name is 4-chloro-3-(2-methylcyclohexyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4-chloro-3-(2-methylcyclohexyl)-1H-benzimidazole-2-thione
PubChem CID43660121
Molecular FormulaC14H17ClN2S
Molecular Weight280.82 g/mol
Exact Mass280.08
IUPAC Name4-chloro-3-(2-methylcyclohexyl)-1H-benzimidazole-2-thione
SMILESCC1CCCCC1n1c(=S)[nH]c2cccc(Cl)c21
InChIInChI=1S/C14H17ClN2S/c1-9-5-2-3-8-12(9)17-13-10(15)6-4-7-11(13)16-14(17)18/h4,6-7,9,12H,2-3,5,8H2,1H3,(H,16,18)
InChIKeyLLHGYPIJGKJIJX-UHFFFAOYSA-N
XLogP5.10
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.82
LogP ≤ 55.10
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 4-chloro-3-(2-methylcyclohexyl)-1H-benzimidazole-2-thione?
The IUPAC name of 4-chloro-3-(2-methylcyclohexyl)-1H-benzimidazole-2-thione (CID 43660121) is 4-chloro-3-(2-methylcyclohexyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 4-chloro-3-(2-methylcyclohexyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 4-chloro-3-(2-methylcyclohexyl)-1H-benzimidazole-2-thione is CC1CCCCC1n1c(=S)[nH]c2cccc(Cl)c21.
What is the InChIKey of 4-chloro-3-(2-methylcyclohexyl)-1H-benzimidazole-2-thione?
The InChIKey is LLHGYPIJGKJIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2S/c1-9-5-2-3-8-12(9)17-13-10(15)6-4-7-11(13)16-14(17)18/h4,6-7,9,12H,2-3,5,8H2,1H3,(H,16,18).
What are the key properties of 4-chloro-3-(2-methylcyclohexyl)-1H-benzimidazole-2-thione?
4-chloro-3-(2-methylcyclohexyl)-1H-benzimidazole-2-thione has a molecular weight of 280.82 g/mol, XLogP of 5.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2-methylcyclohexyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 43660121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).