4-chloro-3-cyclooctyl-1H-benzimidazole-2-thione

C15H19ClN2S — CID 43659865

IUPAC4-chloro-3-cyclooctyl-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cccc(Cl)c2n1C1CCCCCCC1
InChIInChI=1S/C15H19ClN2S/c16-12-9-6-10-13-14(12)18(15(19)17-13)11-7-4-2-1-3-5-8-11/h6,9-11H,1-5,7-8H2,(H,17,19)
InChIKeyGJJYCWPFUSZLLS-UHFFFAOYSA-N
MW294.85 g/mol
LogP5.64
Rot. Bonds1

About 4-chloro-3-cyclooctyl-1H-benzimidazole-2-thione

4-chloro-3-cyclooctyl-1H-benzimidazole-2-thione (PubChem CID 43659865) has the molecular formula C15H19ClN2S and a molecular weight of 294.85 g/mol. Its IUPAC name is 4-chloro-3-cyclooctyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4-chloro-3-cyclooctyl-1H-benzimidazole-2-thione
PubChem CID43659865
Molecular FormulaC15H19ClN2S
Molecular Weight294.85 g/mol
Exact Mass294.10
IUPAC Name4-chloro-3-cyclooctyl-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cccc(Cl)c2n1C1CCCCCCC1
InChIInChI=1S/C15H19ClN2S/c16-12-9-6-10-13-14(12)18(15(19)17-13)11-7-4-2-1-3-5-8-11/h6,9-11H,1-5,7-8H2,(H,17,19)
InChIKeyGJJYCWPFUSZLLS-UHFFFAOYSA-N
XLogP5.64
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.85
LogP ≤ 55.64
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-cyclooctyl-1H-benzimidazole-2-thione?
The IUPAC name of 4-chloro-3-cyclooctyl-1H-benzimidazole-2-thione (CID 43659865) is 4-chloro-3-cyclooctyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 4-chloro-3-cyclooctyl-1H-benzimidazole-2-thione?
The canonical SMILES for 4-chloro-3-cyclooctyl-1H-benzimidazole-2-thione is S=c1[nH]c2cccc(Cl)c2n1C1CCCCCCC1.
What is the InChIKey of 4-chloro-3-cyclooctyl-1H-benzimidazole-2-thione?
The InChIKey is GJJYCWPFUSZLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2S/c16-12-9-6-10-13-14(12)18(15(19)17-13)11-7-4-2-1-3-5-8-11/h6,9-11H,1-5,7-8H2,(H,17,19).
What are the key properties of 4-chloro-3-cyclooctyl-1H-benzimidazole-2-thione?
4-chloro-3-cyclooctyl-1H-benzimidazole-2-thione has a molecular weight of 294.85 g/mol, XLogP of 5.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-cyclooctyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 43659865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).