5-bromo-3-(2,2-dimethylcyclopentyl)-6-fluoro-1H-benzimidazole-2-thione

C14H16BrFN2S — CID 116737806

IUPAC5-bromo-3-(2,2-dimethylcyclopentyl)-6-fluoro-1H-benzimidazole-2-thione
SMILESCC1(C)CCCC1n1c(=S)[nH]c2cc(F)c(Br)cc21
InChIInChI=1S/C14H16BrFN2S/c1-14(2)5-3-4-12(14)18-11-6-8(15)9(16)7-10(11)17-13(18)19/h6-7,12H,3-5H2,1-2H3,(H,17,19)
InChIKeyDCUVGZQFXFPKDC-UHFFFAOYSA-N
MW343.27 g/mol
LogP5.35
Rot. Bonds1

About 5-bromo-3-(2,2-dimethylcyclopentyl)-6-fluoro-1H-benzimidazole-2-thione

5-bromo-3-(2,2-dimethylcyclopentyl)-6-fluoro-1H-benzimidazole-2-thione (PubChem CID 116737806) has the molecular formula C14H16BrFN2S and a molecular weight of 343.27 g/mol. Its IUPAC name is 5-bromo-3-(2,2-dimethylcyclopentyl)-6-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-3-(2,2-dimethylcyclopentyl)-6-fluoro-1H-benzimidazole-2-thione
PubChem CID116737806
Molecular FormulaC14H16BrFN2S
Molecular Weight343.27 g/mol
Exact Mass342.02
IUPAC Name5-bromo-3-(2,2-dimethylcyclopentyl)-6-fluoro-1H-benzimidazole-2-thione
SMILESCC1(C)CCCC1n1c(=S)[nH]c2cc(F)c(Br)cc21
InChIInChI=1S/C14H16BrFN2S/c1-14(2)5-3-4-12(14)18-11-6-8(15)9(16)7-10(11)17-13(18)19/h6-7,12H,3-5H2,1-2H3,(H,17,19)
InChIKeyDCUVGZQFXFPKDC-UHFFFAOYSA-N
XLogP5.35
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.27
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-bromo-3-(2,2-dimethylcyclopentyl)-6-fluoro-1H-benzimidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-6-fluoro-3-(2,2,3,3-tetramethylcyclopropyl)-1H-benzimidazole-2-thione
CID 116737799
6-chloro-3-(2,2-dimethylcyclopentyl)-1H-benzimidazole-2-thione
CID 79870100
6-bromo-5-fluoro-3-(2,2,3,3-tetramethylcyclopropyl)-1H-benzimidazole-2-thione
CID 79363183
6-chloro-3-(2,2-dimethylcyclohexyl)-1H-benzimidazole-2-thione
CID 79870990
6-bromo-3-cyclohexyl-5-fluoro-1H-benzimidazole-2-thione
CID 66087816
5-bromo-6-fluoro-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione
CID 104966779
6-bromo-3-(3,4-dimethylcyclohexyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66087455
5-bromo-3-(1,1-dioxothian-3-yl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737735
5-bromo-3-(cyclopentylmethyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737501
6-bromo-2-(2-chloroethyl)-1-(2,2-dimethylcyclopentyl)-5-fluorobenzimidazole
CID 116739217
5-fluoro-6-iodo-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione
CID 66102335
6-chloro-3-(4,4-dimethylcyclohexyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66077308

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2,2-dimethylcyclopentyl)-6-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-3-(2,2-dimethylcyclopentyl)-6-fluoro-1H-benzimidazole-2-thione (CID 116737806) is 5-bromo-3-(2,2-dimethylcyclopentyl)-6-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-3-(2,2-dimethylcyclopentyl)-6-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-3-(2,2-dimethylcyclopentyl)-6-fluoro-1H-benzimidazole-2-thione is CC1(C)CCCC1n1c(=S)[nH]c2cc(F)c(Br)cc21.
What is the InChIKey of 5-bromo-3-(2,2-dimethylcyclopentyl)-6-fluoro-1H-benzimidazole-2-thione?
The InChIKey is DCUVGZQFXFPKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2S/c1-14(2)5-3-4-12(14)18-11-6-8(15)9(16)7-10(11)17-13(18)19/h6-7,12H,3-5H2,1-2H3,(H,17,19).
What are the key properties of 5-bromo-3-(2,2-dimethylcyclopentyl)-6-fluoro-1H-benzimidazole-2-thione?
5-bromo-3-(2,2-dimethylcyclopentyl)-6-fluoro-1H-benzimidazole-2-thione has a molecular weight of 343.27 g/mol, XLogP of 5.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2,2-dimethylcyclopentyl)-6-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 116737806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).