3-(4-tert-butylphenyl)-6-fluoro-1H-benzimidazole-2-thione

C17H17FN2S — CID 43660359

IUPAC3-(4-tert-butylphenyl)-6-fluoro-1H-benzimidazole-2-thione
SMILESCC(C)(C)c1ccc(-n2c(=S)[nH]c3cc(F)ccc32)cc1
InChIInChI=1S/C17H17FN2S/c1-17(2,3)11-4-7-13(8-5-11)20-15-9-6-12(18)10-14(15)19-16(20)21/h4-10H,1-3H3,(H,19,21)
InChIKeyPGSIFNGRHNHKFV-UHFFFAOYSA-N
MW300.40 g/mol
LogP5.12
Rot. Bonds1

About 3-(4-tert-butylphenyl)-6-fluoro-1H-benzimidazole-2-thione

3-(4-tert-butylphenyl)-6-fluoro-1H-benzimidazole-2-thione (PubChem CID 43660359) has the molecular formula C17H17FN2S and a molecular weight of 300.40 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-6-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-6-fluoro-1H-benzimidazole-2-thione
PubChem CID43660359
Molecular FormulaC17H17FN2S
Molecular Weight300.40 g/mol
Exact Mass300.11
IUPAC Name3-(4-tert-butylphenyl)-6-fluoro-1H-benzimidazole-2-thione
SMILESCC(C)(C)c1ccc(-n2c(=S)[nH]c3cc(F)ccc32)cc1
InChIInChI=1S/C17H17FN2S/c1-17(2,3)11-4-7-13(8-5-11)20-15-9-6-12(18)10-14(15)19-16(20)21/h4-10H,1-3H3,(H,19,21)
InChIKeyPGSIFNGRHNHKFV-UHFFFAOYSA-N
XLogP5.12
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.40
LogP ≤ 55.12
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

3-(4-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 43660811
3-(3,4-dimethoxyphenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 43660460
6-fluoro-3-(3-methylphenyl)-1H-benzimidazole-2-thione
CID 43660815
6-fluoro-3-(3-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 55221176
6-bromo-3-(4-bromophenyl)-1H-benzimidazole-2-thione
CID 43660812
6-chloro-3-(4-chlorophenyl)-1H-benzimidazole-2-thione
CID 43659314
3-ethyl-6-fluoro-1H-benzimidazole-2-thione
CID 43660035
6-fluoro-3-(4-methylphenyl)-1H-benzimidazol-2-one
CID 110491205
3-(2,2-dimethylbutyl)-6-fluoro-1H-benzimidazole-2-thione
CID 103462818
3-(2,5-dichlorophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 43660323
3-(4-bromo-2,5-difluorophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 107613775
6-chloro-5-fluoro-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione
CID 66079213

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-6-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(4-tert-butylphenyl)-6-fluoro-1H-benzimidazole-2-thione (CID 43660359) is 3-(4-tert-butylphenyl)-6-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(4-tert-butylphenyl)-6-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(4-tert-butylphenyl)-6-fluoro-1H-benzimidazole-2-thione is CC(C)(C)c1ccc(-n2c(=S)[nH]c3cc(F)ccc32)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-6-fluoro-1H-benzimidazole-2-thione?
The InChIKey is PGSIFNGRHNHKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2S/c1-17(2,3)11-4-7-13(8-5-11)20-15-9-6-12(18)10-14(15)19-16(20)21/h4-10H,1-3H3,(H,19,21).
What are the key properties of 3-(4-tert-butylphenyl)-6-fluoro-1H-benzimidazole-2-thione?
3-(4-tert-butylphenyl)-6-fluoro-1H-benzimidazole-2-thione has a molecular weight of 300.40 g/mol, XLogP of 5.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-6-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 43660359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).