5-bromo-6-fluoro-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione

C13H17BrFN3OS — CID 116737698

IUPAC5-bromo-6-fluoro-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione
SMILESCOCCN(C)CCn1c(=S)[nH]c2cc(F)c(Br)cc21
InChIInChI=1S/C13H17BrFN3OS/c1-17(5-6-19-2)3-4-18-12-7-9(14)10(15)8-11(12)16-13(18)20/h7-8H,3-6H2,1-2H3,(H,16,20)
InChIKeyMCWMDCLPADDWET-UHFFFAOYSA-N
MW362.27 g/mol
LogP3.18
Rot. Bonds6

About 5-bromo-6-fluoro-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione

5-bromo-6-fluoro-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione (PubChem CID 116737698) has the molecular formula C13H17BrFN3OS and a molecular weight of 362.27 g/mol. Its IUPAC name is 5-bromo-6-fluoro-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-6-fluoro-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione
PubChem CID116737698
Molecular FormulaC13H17BrFN3OS
Molecular Weight362.27 g/mol
Exact Mass361.03
IUPAC Name5-bromo-6-fluoro-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione
SMILESCOCCN(C)CCn1c(=S)[nH]c2cc(F)c(Br)cc21
InChIInChI=1S/C13H17BrFN3OS/c1-17(5-6-19-2)3-4-18-12-7-9(14)10(15)8-11(12)16-13(18)20/h7-8H,3-6H2,1-2H3,(H,16,20)
InChIKeyMCWMDCLPADDWET-UHFFFAOYSA-N
XLogP3.18
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-5-fluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
CID 66088395
5-bromo-3-[2-[cyclopentyl(methyl)amino]ethyl]-6-fluoro-1H-benzimidazole-2-thione
CID 116737718
6-bromo-3-[2-(diethylamino)ethyl]-5-fluoro-1H-benzimidazole-2-thione
CID 66088590
ethyl 4-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate
CID 116737759
5-fluoro-6-iodo-3-[2-(2-methoxyethoxy)ethyl]-1H-benzimidazole-2-thione
CID 66099774
5-chloro-3-[2-(dimethylamino)ethyl]-6-fluoro-1H-benzimidazole-2-thione
CID 114089291
5-bromo-3-(3-cyclopropylpropyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737934
5-bromo-6-fluoro-3-[2-(4-methylcyclohexyl)ethyl]-1H-benzimidazole-2-thione
CID 116737746
5-bromo-6-fluoro-3-prop-2-enyl-1H-benzimidazole-2-thione
CID 116737526
3-[2-[2-methoxyethyl(methyl)amino]ethyl]-4-methyl-1H-benzimidazole-2-thione
CID 115551894
3-[2-(diethylamino)ethyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 63599270
6-bromo-3-[2-(dimethylamino)propyl]-5-fluoro-1H-benzimidazole-2-thione
CID 66088990

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-fluoro-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-6-fluoro-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione (CID 116737698) is 5-bromo-6-fluoro-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-6-fluoro-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-6-fluoro-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione is COCCN(C)CCn1c(=S)[nH]c2cc(F)c(Br)cc21.
What is the InChIKey of 5-bromo-6-fluoro-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione?
The InChIKey is MCWMDCLPADDWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN3OS/c1-17(5-6-19-2)3-4-18-12-7-9(14)10(15)8-11(12)16-13(18)20/h7-8H,3-6H2,1-2H3,(H,16,20).
What are the key properties of 5-bromo-6-fluoro-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione?
5-bromo-6-fluoro-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione has a molecular weight of 362.27 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-fluoro-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 116737698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).