5,7-difluoro-3-(1-methylcyclohexyl)-1H-benzimidazole-2-thione

C14H16F2N2S — CID 115508313

IUPAC5,7-difluoro-3-(1-methylcyclohexyl)-1H-benzimidazole-2-thione
SMILESCC1(n2c(=S)[nH]c3c(F)cc(F)cc32)CCCCC1
InChIInChI=1S/C14H16F2N2S/c1-14(5-3-2-4-6-14)18-11-8-9(15)7-10(16)12(11)17-13(18)19/h7-8H,2-6H2,1H3,(H,17,19)
InChIKeyCOFSWNVNGCPFRJ-UHFFFAOYSA-N
MW282.36 g/mol
LogP4.66
Rot. Bonds1

About 5,7-difluoro-3-(1-methylcyclohexyl)-1H-benzimidazole-2-thione

5,7-difluoro-3-(1-methylcyclohexyl)-1H-benzimidazole-2-thione (PubChem CID 115508313) has the molecular formula C14H16F2N2S and a molecular weight of 282.36 g/mol. Its IUPAC name is 5,7-difluoro-3-(1-methylcyclohexyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5,7-difluoro-3-(1-methylcyclohexyl)-1H-benzimidazole-2-thione
PubChem CID115508313
Molecular FormulaC14H16F2N2S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name5,7-difluoro-3-(1-methylcyclohexyl)-1H-benzimidazole-2-thione
SMILESCC1(n2c(=S)[nH]c3c(F)cc(F)cc32)CCCCC1
InChIInChI=1S/C14H16F2N2S/c1-14(5-3-2-4-6-14)18-11-8-9(15)7-10(16)12(11)17-13(18)19/h7-8H,2-6H2,1H3,(H,17,19)
InChIKeyCOFSWNVNGCPFRJ-UHFFFAOYSA-N
XLogP4.66
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5,7-difluoro-3-[(1-methylcyclopropyl)methyl]-1H-benzimidazole-2-thione
CID 114101026
3-(1-methylcyclohexyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501889
4,5-difluoro-3-(1-methylcyclopentyl)-1H-benzimidazole-2-thione
CID 64688627
3-(3,5-dichloro-4-fluorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 107575814
5,7-difluoro-3-(3-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 115508287
3-(2,3-dimethylcyclopentyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 115508432
6-fluoro-3-(3-methyloxan-3-yl)-1H-benzimidazole-2-thione
CID 114113658
3-(3-ethoxypropyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 113325556
5,7-difluoro-3-[(5-methylthiophen-2-yl)methyl]-1H-benzimidazole-2-thione
CID 115508329
3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 115508275
3-(3-cyclopentylpropyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 106005890
5,7-difluoro-3-[(5-methylfuran-2-yl)methyl]-1H-benzimidazole-2-thione
CID 115508350

Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-3-(1-methylcyclohexyl)-1H-benzimidazole-2-thione?
The IUPAC name of 5,7-difluoro-3-(1-methylcyclohexyl)-1H-benzimidazole-2-thione (CID 115508313) is 5,7-difluoro-3-(1-methylcyclohexyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5,7-difluoro-3-(1-methylcyclohexyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5,7-difluoro-3-(1-methylcyclohexyl)-1H-benzimidazole-2-thione is CC1(n2c(=S)[nH]c3c(F)cc(F)cc32)CCCCC1.
What is the InChIKey of 5,7-difluoro-3-(1-methylcyclohexyl)-1H-benzimidazole-2-thione?
The InChIKey is COFSWNVNGCPFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2S/c1-14(5-3-2-4-6-14)18-11-8-9(15)7-10(16)12(11)17-13(18)19/h7-8H,2-6H2,1H3,(H,17,19).
What are the key properties of 5,7-difluoro-3-(1-methylcyclohexyl)-1H-benzimidazole-2-thione?
5,7-difluoro-3-(1-methylcyclohexyl)-1H-benzimidazole-2-thione has a molecular weight of 282.36 g/mol, XLogP of 4.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-3-(1-methylcyclohexyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 115508313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).