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

C12H14BrFN2OS — CID 66086483

IUPAC6-bromo-5-fluoro-3-(1-methoxybutan-2-yl)-1H-benzimidazole-2-thione
SMILESCCC(COC)n1c(=S)[nH]c2cc(Br)c(F)cc21
InChIInChI=1S/C12H14BrFN2OS/c1-3-7(6-17-2)16-11-5-9(14)8(13)4-10(11)15-12(16)18/h4-5,7H,3,6H2,1-2H3,(H,15,18)
InChIKeyRBVGJSNNGBOCML-UHFFFAOYSA-N
MW333.23 g/mol
LogP4.20
Rot. Bonds4

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

6-bromo-5-fluoro-3-(1-methoxybutan-2-yl)-1H-benzimidazole-2-thione (PubChem CID 66086483) has the molecular formula C12H14BrFN2OS and a molecular weight of 333.23 g/mol. Its IUPAC name is 6-bromo-5-fluoro-3-(1-methoxybutan-2-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-5-fluoro-3-(1-methoxybutan-2-yl)-1H-benzimidazole-2-thione
PubChem CID66086483
Molecular FormulaC12H14BrFN2OS
Molecular Weight333.23 g/mol
Exact Mass332.00
IUPAC Name6-bromo-5-fluoro-3-(1-methoxybutan-2-yl)-1H-benzimidazole-2-thione
SMILESCCC(COC)n1c(=S)[nH]c2cc(Br)c(F)cc21
InChIInChI=1S/C12H14BrFN2OS/c1-3-7(6-17-2)16-11-5-9(14)8(13)4-10(11)15-12(16)18/h4-5,7H,3,6H2,1-2H3,(H,15,18)
InChIKeyRBVGJSNNGBOCML-UHFFFAOYSA-N
XLogP4.20
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-bromo-5-fluoro-3-(1-methoxybutan-2-yl)-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-3-(1-methoxybutan-2-yl)-1H-benzimidazole-2-thione
CID 65346764
6-bromo-5-fluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione
CID 66088418
6-bromo-5-fluoro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione
CID 66088015
6-bromo-5-fluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
CID 66088395
3-(1-methoxybutan-2-yl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714513
6-bromo-3-(1-cyclohexylpropyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66088025
2-(5-bromo-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-ethyl-N-methylpropanamide
CID 103112126
2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide
CID 116737877
5-bromo-6-fluoro-3-(1-methylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione
CID 116737904
5,7-difluoro-3-(1-methoxypentan-2-yl)-1H-benzimidazole-2-thione
CID 115508416
6-bromo-3-[2-(dimethylamino)propyl]-5-fluoro-1H-benzimidazole-2-thione
CID 66088990
6-bromo-3-[2-(diethylamino)ethyl]-5-fluoro-1H-benzimidazole-2-thione
CID 66088590

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-fluoro-3-(1-methoxybutan-2-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-5-fluoro-3-(1-methoxybutan-2-yl)-1H-benzimidazole-2-thione (CID 66086483) is 6-bromo-5-fluoro-3-(1-methoxybutan-2-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-5-fluoro-3-(1-methoxybutan-2-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-5-fluoro-3-(1-methoxybutan-2-yl)-1H-benzimidazole-2-thione is CCC(COC)n1c(=S)[nH]c2cc(Br)c(F)cc21.
What is the InChIKey of 6-bromo-5-fluoro-3-(1-methoxybutan-2-yl)-1H-benzimidazole-2-thione?
The InChIKey is RBVGJSNNGBOCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2OS/c1-3-7(6-17-2)16-11-5-9(14)8(13)4-10(11)15-12(16)18/h4-5,7H,3,6H2,1-2H3,(H,15,18).
What are the key properties of 6-bromo-5-fluoro-3-(1-methoxybutan-2-yl)-1H-benzimidazole-2-thione?
6-bromo-5-fluoro-3-(1-methoxybutan-2-yl)-1H-benzimidazole-2-thione has a molecular weight of 333.23 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-fluoro-3-(1-methoxybutan-2-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 66086483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).