6-chloro-3-(2,2-dimethyl-3-propan-2-ylcyclopentyl)-5-fluoro-1H-benzimidazole-2-thione

C17H22ClFN2S — CID 70918333

IUPAC6-chloro-3-(2,2-dimethyl-3-propan-2-ylcyclopentyl)-5-fluoro-1H-benzimidazole-2-thione
SMILESCC(C)C1CCC(n2c(=S)[nH]c3cc(Cl)c(F)cc32)C1(C)C
InChIInChI=1S/C17H22ClFN2S/c1-9(2)10-5-6-15(17(10,3)4)21-14-8-12(19)11(18)7-13(14)20-16(21)22/h7-10,15H,5-6H2,1-4H3,(H,20,22)
InChIKeyIOAALOAYULRZGV-UHFFFAOYSA-N
MW340.90 g/mol
LogP6.12
Rot. Bonds2

About 6-chloro-3-(2,2-dimethyl-3-propan-2-ylcyclopentyl)-5-fluoro-1H-benzimidazole-2-thione

6-chloro-3-(2,2-dimethyl-3-propan-2-ylcyclopentyl)-5-fluoro-1H-benzimidazole-2-thione (PubChem CID 70918333) has the molecular formula C17H22ClFN2S and a molecular weight of 340.90 g/mol. Its IUPAC name is 6-chloro-3-(2,2-dimethyl-3-propan-2-ylcyclopentyl)-5-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-3-(2,2-dimethyl-3-propan-2-ylcyclopentyl)-5-fluoro-1H-benzimidazole-2-thione
PubChem CID70918333
Molecular FormulaC17H22ClFN2S
Molecular Weight340.90 g/mol
Exact Mass340.12
IUPAC Name6-chloro-3-(2,2-dimethyl-3-propan-2-ylcyclopentyl)-5-fluoro-1H-benzimidazole-2-thione
SMILESCC(C)C1CCC(n2c(=S)[nH]c3cc(Cl)c(F)cc32)C1(C)C
InChIInChI=1S/C17H22ClFN2S/c1-9(2)10-5-6-15(17(10,3)4)21-14-8-12(19)11(18)7-13(14)20-16(21)22/h7-10,15H,5-6H2,1-4H3,(H,20,22)
InChIKeyIOAALOAYULRZGV-UHFFFAOYSA-N
XLogP6.12
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.90
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-chloro-3-(2,2-dimethyl-3-propan-2-ylcyclopentyl)-5-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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2,2-dimethyl-3-propan-2-ylcyclopentyl)-5-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-3-(2,2-dimethyl-3-propan-2-ylcyclopentyl)-5-fluoro-1H-benzimidazole-2-thione (CID 70918333) is 6-chloro-3-(2,2-dimethyl-3-propan-2-ylcyclopentyl)-5-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-3-(2,2-dimethyl-3-propan-2-ylcyclopentyl)-5-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-3-(2,2-dimethyl-3-propan-2-ylcyclopentyl)-5-fluoro-1H-benzimidazole-2-thione is CC(C)C1CCC(n2c(=S)[nH]c3cc(Cl)c(F)cc32)C1(C)C.
What is the InChIKey of 6-chloro-3-(2,2-dimethyl-3-propan-2-ylcyclopentyl)-5-fluoro-1H-benzimidazole-2-thione?
The InChIKey is IOAALOAYULRZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN2S/c1-9(2)10-5-6-15(17(10,3)4)21-14-8-12(19)11(18)7-13(14)20-16(21)22/h7-10,15H,5-6H2,1-4H3,(H,20,22).
What are the key properties of 6-chloro-3-(2,2-dimethyl-3-propan-2-ylcyclopentyl)-5-fluoro-1H-benzimidazole-2-thione?
6-chloro-3-(2,2-dimethyl-3-propan-2-ylcyclopentyl)-5-fluoro-1H-benzimidazole-2-thione has a molecular weight of 340.90 g/mol, XLogP of 6.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2,2-dimethyl-3-propan-2-ylcyclopentyl)-5-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 70918333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).