3-[(4-bromophenyl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione

C15H12BrFN2S — CID 103592073

IUPAC3-[(4-bromophenyl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione
SMILESCc1cc2c(cc1F)[nH]c(=S)n2Cc1ccc(Br)cc1
InChIInChI=1S/C15H12BrFN2S/c1-9-6-14-13(7-12(9)17)18-15(20)19(14)8-10-2-4-11(16)5-3-10/h2-7H,8H2,1H3,(H,18,20)
InChIKeyNTOGQIDOICBDIP-UHFFFAOYSA-N
MW351.24 g/mol
LogP4.96
Rot. Bonds2

About 3-[(4-bromophenyl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione

3-[(4-bromophenyl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione (PubChem CID 103592073) has the molecular formula C15H12BrFN2S and a molecular weight of 351.24 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione
PubChem CID103592073
Molecular FormulaC15H12BrFN2S
Molecular Weight351.24 g/mol
Exact Mass349.99
IUPAC Name3-[(4-bromophenyl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione
SMILESCc1cc2c(cc1F)[nH]c(=S)n2Cc1ccc(Br)cc1
InChIInChI=1S/C15H12BrFN2S/c1-9-6-14-13(7-12(9)17)18-15(20)19(14)8-10-2-4-11(16)5-3-10/h2-7H,8H2,1H3,(H,18,20)
InChIKeyNTOGQIDOICBDIP-UHFFFAOYSA-N
XLogP4.96
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-5-methyl-3-[(3-methyl-4-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 103592532
3-[(4-chlorophenyl)methyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 63599267
6-chloro-5-fluoro-3-[(4-fluorophenyl)methyl]-1H-benzimidazole-2-thione
CID 66076877
3-(4-bromo-2-chlorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592084
3-[(3-ethylthiophen-2-yl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592398
6-fluoro-5-methyl-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione
CID 103592294
6-fluoro-5-methyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-benzimidazole-2-thione
CID 103592383
3-[(4-fluorophenyl)methyl]-6-iodo-1H-benzimidazole-2-thione
CID 66063923
3-[(4-bromophenyl)methyl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 81138348
6-fluoro-3-(3-methoxy-2-methylpropyl)-5-methyl-1H-benzimidazole-2-thione
CID 103592245
5-bromo-6-fluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 116737672
6-bromo-3-[(2-methylphenyl)methyl]-1H-benzimidazole-2-thione
CID 63546550

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-[(4-bromophenyl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione (CID 103592073) is 3-[(4-bromophenyl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[(4-bromophenyl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione is Cc1cc2c(cc1F)[nH]c(=S)n2Cc1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromophenyl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
The InChIKey is NTOGQIDOICBDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2S/c1-9-6-14-13(7-12(9)17)18-15(20)19(14)8-10-2-4-11(16)5-3-10/h2-7H,8H2,1H3,(H,18,20).
What are the key properties of 3-[(4-bromophenyl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
3-[(4-bromophenyl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione has a molecular weight of 351.24 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 103592073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).