6-bromo-3-[2-(dimethylamino)propyl]-5-fluoro-1H-benzimidazole-2-thione

C12H15BrFN3S — CID 66088990

IUPAC6-bromo-3-[2-(dimethylamino)propyl]-5-fluoro-1H-benzimidazole-2-thione
SMILESCC(Cn1c(=S)[nH]c2cc(Br)c(F)cc21)N(C)C
InChIInChI=1S/C12H15BrFN3S/c1-7(16(2)3)6-17-11-5-9(14)8(13)4-10(11)15-12(17)18/h4-5,7H,6H2,1-3H3,(H,15,18)
InChIKeyXRMDKVIJJWQMMS-UHFFFAOYSA-N
MW332.24 g/mol
LogP3.55
Rot. Bonds3

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

6-bromo-3-[2-(dimethylamino)propyl]-5-fluoro-1H-benzimidazole-2-thione (PubChem CID 66088990) has the molecular formula C12H15BrFN3S and a molecular weight of 332.24 g/mol. Its IUPAC name is 6-bromo-3-[2-(dimethylamino)propyl]-5-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-[2-(dimethylamino)propyl]-5-fluoro-1H-benzimidazole-2-thione
PubChem CID66088990
Molecular FormulaC12H15BrFN3S
Molecular Weight332.24 g/mol
Exact Mass331.02
IUPAC Name6-bromo-3-[2-(dimethylamino)propyl]-5-fluoro-1H-benzimidazole-2-thione
SMILESCC(Cn1c(=S)[nH]c2cc(Br)c(F)cc21)N(C)C
InChIInChI=1S/C12H15BrFN3S/c1-7(16(2)3)6-17-11-5-9(14)8(13)4-10(11)15-12(17)18/h4-5,7H,6H2,1-3H3,(H,15,18)
InChIKeyXRMDKVIJJWQMMS-UHFFFAOYSA-N
XLogP3.55
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 53.55
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-3-[2-(diethylamino)ethyl]-5-fluoro-1H-benzimidazole-2-thione
CID 66088590
6-bromo-5-fluoro-3-(7-methyloctyl)-1H-benzimidazole-2-thione
CID 107816859
6-bromo-5-fluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione
CID 106184945
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
6-bromo-5-fluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione
CID 66088418
2-(5-bromo-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-ethyl-N-methylpropanamide
CID 103112126
6-bromo-3-(cyclopropylmethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66088393
6-bromo-3-[(2,5-difluorophenyl)methyl]-5-fluoro-1H-benzimidazole-2-thione
CID 66087836
6-bromo-5-fluoro-3-[2-(2-methylphenyl)ethyl]-1H-benzimidazole-2-thione
CID 79754728
5-bromo-6-fluoro-3-(1-methylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione
CID 116737904
1-[2-(dimethylamino)propyl]-3H-imidazo[4,5-c]pyridine-2-thione
CID 79295922

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[2-(dimethylamino)propyl]-5-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-[2-(dimethylamino)propyl]-5-fluoro-1H-benzimidazole-2-thione (CID 66088990) is 6-bromo-3-[2-(dimethylamino)propyl]-5-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-[2-(dimethylamino)propyl]-5-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-[2-(dimethylamino)propyl]-5-fluoro-1H-benzimidazole-2-thione is CC(Cn1c(=S)[nH]c2cc(Br)c(F)cc21)N(C)C.
What is the InChIKey of 6-bromo-3-[2-(dimethylamino)propyl]-5-fluoro-1H-benzimidazole-2-thione?
The InChIKey is XRMDKVIJJWQMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN3S/c1-7(16(2)3)6-17-11-5-9(14)8(13)4-10(11)15-12(17)18/h4-5,7H,6H2,1-3H3,(H,15,18).
What are the key properties of 6-bromo-3-[2-(dimethylamino)propyl]-5-fluoro-1H-benzimidazole-2-thione?
6-bromo-3-[2-(dimethylamino)propyl]-5-fluoro-1H-benzimidazole-2-thione has a molecular weight of 332.24 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[2-(dimethylamino)propyl]-5-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 66088990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).