6-chloro-3-(4,4-dimethylcyclohexyl)-5-fluoro-1H-benzimidazole-2-thione

C15H18ClFN2S — CID 66077308

IUPAC6-chloro-3-(4,4-dimethylcyclohexyl)-5-fluoro-1H-benzimidazole-2-thione
SMILESCC1(C)CCC(n2c(=S)[nH]c3cc(Cl)c(F)cc32)CC1
InChIInChI=1S/C15H18ClFN2S/c1-15(2)5-3-9(4-6-15)19-13-8-11(17)10(16)7-12(13)18-14(19)20/h7-9H,3-6H2,1-2H3,(H,18,20)
InChIKeyDHGXVGGGJGKJDP-UHFFFAOYSA-N
MW312.84 g/mol
LogP5.63
Rot. Bonds1

About 6-chloro-3-(4,4-dimethylcyclohexyl)-5-fluoro-1H-benzimidazole-2-thione

6-chloro-3-(4,4-dimethylcyclohexyl)-5-fluoro-1H-benzimidazole-2-thione (PubChem CID 66077308) has the molecular formula C15H18ClFN2S and a molecular weight of 312.84 g/mol. Its IUPAC name is 6-chloro-3-(4,4-dimethylcyclohexyl)-5-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-3-(4,4-dimethylcyclohexyl)-5-fluoro-1H-benzimidazole-2-thione
PubChem CID66077308
Molecular FormulaC15H18ClFN2S
Molecular Weight312.84 g/mol
Exact Mass312.09
IUPAC Name6-chloro-3-(4,4-dimethylcyclohexyl)-5-fluoro-1H-benzimidazole-2-thione
SMILESCC1(C)CCC(n2c(=S)[nH]c3cc(Cl)c(F)cc32)CC1
InChIInChI=1S/C15H18ClFN2S/c1-15(2)5-3-9(4-6-15)19-13-8-11(17)10(16)7-12(13)18-14(19)20/h7-9H,3-6H2,1-2H3,(H,18,20)
InChIKeyDHGXVGGGJGKJDP-UHFFFAOYSA-N
XLogP5.63
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.84
LogP ≤ 55.63
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-3-(4,4-dimethylcyclohexyl)-5-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-3-(4,4-dimethylcyclohexyl)-5-fluoro-1H-benzimidazole-2-thione (CID 66077308) is 6-chloro-3-(4,4-dimethylcyclohexyl)-5-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-3-(4,4-dimethylcyclohexyl)-5-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-3-(4,4-dimethylcyclohexyl)-5-fluoro-1H-benzimidazole-2-thione is CC1(C)CCC(n2c(=S)[nH]c3cc(Cl)c(F)cc32)CC1.
What is the InChIKey of 6-chloro-3-(4,4-dimethylcyclohexyl)-5-fluoro-1H-benzimidazole-2-thione?
The InChIKey is DHGXVGGGJGKJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2S/c1-15(2)5-3-9(4-6-15)19-13-8-11(17)10(16)7-12(13)18-14(19)20/h7-9H,3-6H2,1-2H3,(H,18,20).
What are the key properties of 6-chloro-3-(4,4-dimethylcyclohexyl)-5-fluoro-1H-benzimidazole-2-thione?
6-chloro-3-(4,4-dimethylcyclohexyl)-5-fluoro-1H-benzimidazole-2-thione has a molecular weight of 312.84 g/mol, XLogP of 5.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(4,4-dimethylcyclohexyl)-5-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 66077308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).