5-bromo-6-fluoro-3-(1-methylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione

C11H12BrFN2S2 — CID 116737904

IUPAC5-bromo-6-fluoro-3-(1-methylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione
SMILESCSCC(C)n1c(=S)[nH]c2cc(F)c(Br)cc21
InChIInChI=1S/C11H12BrFN2S2/c1-6(5-17-2)15-10-3-7(12)8(13)4-9(10)14-11(15)16/h3-4,6H,5H2,1-2H3,(H,14,16)
InChIKeyPEXMPPIDTZKSFV-UHFFFAOYSA-N
MW335.27 g/mol
LogP4.52
Rot. Bonds3

About 5-bromo-6-fluoro-3-(1-methylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione

5-bromo-6-fluoro-3-(1-methylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione (PubChem CID 116737904) has the molecular formula C11H12BrFN2S2 and a molecular weight of 335.27 g/mol. Its IUPAC name is 5-bromo-6-fluoro-3-(1-methylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-6-fluoro-3-(1-methylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione
PubChem CID116737904
Molecular FormulaC11H12BrFN2S2
Molecular Weight335.27 g/mol
Exact Mass333.96
IUPAC Name5-bromo-6-fluoro-3-(1-methylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione
SMILESCSCC(C)n1c(=S)[nH]c2cc(F)c(Br)cc21
InChIInChI=1S/C11H12BrFN2S2/c1-6(5-17-2)15-10-3-7(12)8(13)4-9(10)14-11(15)16/h3-4,6H,5H2,1-2H3,(H,14,16)
InChIKeyPEXMPPIDTZKSFV-UHFFFAOYSA-N
XLogP4.52
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-5-fluoro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione
CID 66088015
6-bromo-5-fluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione
CID 66088418
5-bromo-6-fluoro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 116737714
5-bromo-3-[1-(4-bromophenyl)ethyl]-6-fluoro-1H-benzimidazole-2-thione
CID 116737587
6-fluoro-5-methyl-3-(4-methylsulfanylbutan-2-yl)-1H-benzimidazole-2-thione
CID 103592493
5-bromo-6-fluoro-3-[1-(1,3-thiazol-2-yl)propyl]-1H-benzimidazole-2-thione
CID 116737755
3-butan-2-yl-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66102291
2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide
CID 116737876
5-fluoro-6-iodo-3-pentan-2-yl-1H-benzimidazole-2-thione
CID 66100129
2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide
CID 116737877
5-bromo-6-fluoro-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione
CID 106328863
2-(5-bromo-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-ethyl-N-methylpropanamide
CID 103112126

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-fluoro-3-(1-methylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-6-fluoro-3-(1-methylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione (CID 116737904) is 5-bromo-6-fluoro-3-(1-methylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-6-fluoro-3-(1-methylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-6-fluoro-3-(1-methylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione is CSCC(C)n1c(=S)[nH]c2cc(F)c(Br)cc21.
What is the InChIKey of 5-bromo-6-fluoro-3-(1-methylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione?
The InChIKey is PEXMPPIDTZKSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2S2/c1-6(5-17-2)15-10-3-7(12)8(13)4-9(10)14-11(15)16/h3-4,6H,5H2,1-2H3,(H,14,16).
What are the key properties of 5-bromo-6-fluoro-3-(1-methylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione?
5-bromo-6-fluoro-3-(1-methylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione has a molecular weight of 335.27 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-fluoro-3-(1-methylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 116737904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).