3-(3-ethylpentan-2-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione

C15H21FN2S — CID 103592317

IUPAC3-(3-ethylpentan-2-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
SMILESCCC(CC)C(C)n1c(=S)[nH]c2cc(F)c(C)cc21
InChIInChI=1S/C15H21FN2S/c1-5-11(6-2)10(4)18-14-7-9(3)12(16)8-13(14)17-15(18)19/h7-8,10-11H,5-6H2,1-4H3,(H,17,19)
InChIKeyOAJPTBYKQBERPP-UHFFFAOYSA-N
MW280.41 g/mol
LogP5.14
Rot. Bonds4

About 3-(3-ethylpentan-2-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione

3-(3-ethylpentan-2-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione (PubChem CID 103592317) has the molecular formula C15H21FN2S and a molecular weight of 280.41 g/mol. Its IUPAC name is 3-(3-ethylpentan-2-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(3-ethylpentan-2-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
PubChem CID103592317
Molecular FormulaC15H21FN2S
Molecular Weight280.41 g/mol
Exact Mass280.14
IUPAC Name3-(3-ethylpentan-2-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
SMILESCCC(CC)C(C)n1c(=S)[nH]c2cc(F)c(C)cc21
InChIInChI=1S/C15H21FN2S/c1-5-11(6-2)10(4)18-14-7-9(3)12(16)8-13(14)17-15(18)19/h7-8,10-11H,5-6H2,1-4H3,(H,17,19)
InChIKeyOAJPTBYKQBERPP-UHFFFAOYSA-N
XLogP5.14
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.41
LogP ≤ 55.14
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

6-fluoro-5-methyl-3-propan-2-yl-1H-benzimidazole-2-thione
CID 103591961
6-fluoro-5-methyl-3-(4-methylsulfanylbutan-2-yl)-1H-benzimidazole-2-thione
CID 103592493
3-[1-(3-bromophenyl)ethyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592195
3-butan-2-yl-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66102291
6-fluoro-3-(3-methylpentan-2-yl)-1H-benzimidazole-2-thione
CID 54950554
N-butan-2-yl-3-(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide
CID 103592234
6-fluoro-3-(3-methoxy-2-methylpropyl)-5-methyl-1H-benzimidazole-2-thione
CID 103592245
3-(3-ethylpentan-2-yl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 79301312
3-(3,4-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592052
5-fluoro-6-iodo-3-pentan-2-yl-1H-benzimidazole-2-thione
CID 66100129
6-fluoro-5-methyl-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione
CID 103592294
5-bromo-6-fluoro-3-(1-methylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione
CID 116737904

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylpentan-2-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-(3-ethylpentan-2-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione (CID 103592317) is 3-(3-ethylpentan-2-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(3-ethylpentan-2-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(3-ethylpentan-2-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione is CCC(CC)C(C)n1c(=S)[nH]c2cc(F)c(C)cc21.
What is the InChIKey of 3-(3-ethylpentan-2-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
The InChIKey is OAJPTBYKQBERPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2S/c1-5-11(6-2)10(4)18-14-7-9(3)12(16)8-13(14)17-15(18)19/h7-8,10-11H,5-6H2,1-4H3,(H,17,19).
What are the key properties of 3-(3-ethylpentan-2-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
3-(3-ethylpentan-2-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione has a molecular weight of 280.41 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylpentan-2-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 103592317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).