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

C13H17BrFN3S — CID 66088590

IUPAC6-bromo-3-[2-(diethylamino)ethyl]-5-fluoro-1H-benzimidazole-2-thione
SMILESCCN(CC)CCn1c(=S)[nH]c2cc(Br)c(F)cc21
InChIInChI=1S/C13H17BrFN3S/c1-3-17(4-2)5-6-18-12-8-10(15)9(14)7-11(12)16-13(18)19/h7-8H,3-6H2,1-2H3,(H,16,19)
InChIKeyYPKMAPJWSHRSDC-UHFFFAOYSA-N
MW346.27 g/mol
LogP3.94
Rot. Bonds5

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

6-bromo-3-[2-(diethylamino)ethyl]-5-fluoro-1H-benzimidazole-2-thione (PubChem CID 66088590) has the molecular formula C13H17BrFN3S and a molecular weight of 346.27 g/mol. Its IUPAC name is 6-bromo-3-[2-(diethylamino)ethyl]-5-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-[2-(diethylamino)ethyl]-5-fluoro-1H-benzimidazole-2-thione
PubChem CID66088590
Molecular FormulaC13H17BrFN3S
Molecular Weight346.27 g/mol
Exact Mass345.03
IUPAC Name6-bromo-3-[2-(diethylamino)ethyl]-5-fluoro-1H-benzimidazole-2-thione
SMILESCCN(CC)CCn1c(=S)[nH]c2cc(Br)c(F)cc21
InChIInChI=1S/C13H17BrFN3S/c1-3-17(4-2)5-6-18-12-8-10(15)9(14)7-11(12)16-13(18)19/h7-8H,3-6H2,1-2H3,(H,16,19)
InChIKeyYPKMAPJWSHRSDC-UHFFFAOYSA-N
XLogP3.94
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 53.94
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

3-[2-(diethylamino)ethyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 63599270
6-bromo-5-fluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
CID 66088395
6-bromo-3-[2-(dimethylamino)propyl]-5-fluoro-1H-benzimidazole-2-thione
CID 66088990
6-bromo-5-fluoro-3-(7-methyloctyl)-1H-benzimidazole-2-thione
CID 107816859
5-bromo-6-fluoro-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione
CID 116737698
5-bromo-3-[2-[cyclopentyl(methyl)amino]ethyl]-6-fluoro-1H-benzimidazole-2-thione
CID 116737718
6-bromo-5-fluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione
CID 106184945
6-bromo-5-fluoro-3-[2-(2-methylphenyl)ethyl]-1H-benzimidazole-2-thione
CID 79754728
6-bromo-3-(cyclopropylmethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66088393
6-bromo-5-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 114188050
5-chloro-3-[2-(dimethylamino)ethyl]-6-fluoro-1H-benzimidazole-2-thione
CID 114089291
6-bromo-3-[(2,5-difluorophenyl)methyl]-5-fluoro-1H-benzimidazole-2-thione
CID 66087836

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[2-(diethylamino)ethyl]-5-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-[2-(diethylamino)ethyl]-5-fluoro-1H-benzimidazole-2-thione (CID 66088590) is 6-bromo-3-[2-(diethylamino)ethyl]-5-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-[2-(diethylamino)ethyl]-5-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-[2-(diethylamino)ethyl]-5-fluoro-1H-benzimidazole-2-thione is CCN(CC)CCn1c(=S)[nH]c2cc(Br)c(F)cc21.
What is the InChIKey of 6-bromo-3-[2-(diethylamino)ethyl]-5-fluoro-1H-benzimidazole-2-thione?
The InChIKey is YPKMAPJWSHRSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN3S/c1-3-17(4-2)5-6-18-12-8-10(15)9(14)7-11(12)16-13(18)19/h7-8H,3-6H2,1-2H3,(H,16,19).
What are the key properties of 6-bromo-3-[2-(diethylamino)ethyl]-5-fluoro-1H-benzimidazole-2-thione?
6-bromo-3-[2-(diethylamino)ethyl]-5-fluoro-1H-benzimidazole-2-thione has a molecular weight of 346.27 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[2-(diethylamino)ethyl]-5-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 66088590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).