5-bromo-6-fluoro-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione

C13H14BrFN2OS — CID 104966779

IUPAC5-bromo-6-fluoro-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione
SMILESOC1CCC(n2c(=S)[nH]c3cc(F)c(Br)cc32)CC1
InChIInChI=1S/C13H14BrFN2OS/c14-9-5-12-11(6-10(9)15)16-13(19)17(12)7-1-3-8(18)4-2-7/h5-8,18H,1-4H2,(H,16,19)
InChIKeyVXQCMGJNVXICNS-UHFFFAOYSA-N
MW345.24 g/mol
LogP4.08
Rot. Bonds1

About 5-bromo-6-fluoro-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione

5-bromo-6-fluoro-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione (PubChem CID 104966779) has the molecular formula C13H14BrFN2OS and a molecular weight of 345.24 g/mol. Its IUPAC name is 5-bromo-6-fluoro-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-6-fluoro-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione
PubChem CID104966779
Molecular FormulaC13H14BrFN2OS
Molecular Weight345.24 g/mol
Exact Mass344.00
IUPAC Name5-bromo-6-fluoro-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione
SMILESOC1CCC(n2c(=S)[nH]c3cc(F)c(Br)cc32)CC1
InChIInChI=1S/C13H14BrFN2OS/c14-9-5-12-11(6-10(9)15)16-13(19)17(12)7-1-3-8(18)4-2-7/h5-8,18H,1-4H2,(H,16,19)
InChIKeyVXQCMGJNVXICNS-UHFFFAOYSA-N
XLogP4.08
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-cyclohexyl-5-fluoro-1H-benzimidazole-2-thione
CID 66087816
6-bromo-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione
CID 43660089
5-bromo-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione
CID 65347272
5-bromo-3-(1,1-dioxothian-3-yl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737735
5-bromo-3-cyclopropyl-6-fluoro-1H-benzimidazol-2-one
CID 177301925
6-bromo-3-(3,4-dimethylcyclohexyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66087455
6-chloro-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione
CID 43659275
5-bromo-6-fluoro-3-(2,2,3,3-tetramethylcyclopropyl)-1H-benzimidazole-2-thione
CID 116737799
5-bromo-3-(2,2-dimethylcyclopentyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737806
5-bromo-3-(cyclopentylmethyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737501
6-bromo-5-fluoro-3-(2,2,3,3-tetramethylcyclopropyl)-1H-benzimidazole-2-thione
CID 79363183
5-bromo-3-(3-cyclopropylpropyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737934

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-fluoro-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-6-fluoro-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione (CID 104966779) is 5-bromo-6-fluoro-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-6-fluoro-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-6-fluoro-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione is OC1CCC(n2c(=S)[nH]c3cc(F)c(Br)cc32)CC1.
What is the InChIKey of 5-bromo-6-fluoro-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione?
The InChIKey is VXQCMGJNVXICNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2OS/c14-9-5-12-11(6-10(9)15)16-13(19)17(12)7-1-3-8(18)4-2-7/h5-8,18H,1-4H2,(H,16,19).
What are the key properties of 5-bromo-6-fluoro-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione?
5-bromo-6-fluoro-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione has a molecular weight of 345.24 g/mol, XLogP of 4.08, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-fluoro-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 104966779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).