6-bromo-3-[(4-methyl-3-pyridinyl)methyl]-1H-benzimidazole-2-thione

C14H12BrN3S — CID 114956795

IUPAC6-bromo-3-[(4-methyl-3-pyridinyl)methyl]-1H-benzimidazole-2-thione
SMILESCc1ccncc1Cn1c(=S)[nH]c2cc(Br)ccc21
InChIInChI=1S/C14H12BrN3S/c1-9-4-5-16-7-10(9)8-18-13-3-2-11(15)6-12(13)17-14(18)19/h2-7H,8H2,1H3,(H,17,19)
InChIKeyOUFOFVLXUUJOSL-UHFFFAOYSA-N
MW334.24 g/mol
LogP4.21
Rot. Bonds2

About 6-bromo-3-[(4-methyl-3-pyridinyl)methyl]-1H-benzimidazole-2-thione

6-bromo-3-[(4-methyl-3-pyridinyl)methyl]-1H-benzimidazole-2-thione (PubChem CID 114956795) has the molecular formula C14H12BrN3S and a molecular weight of 334.24 g/mol. Its IUPAC name is 6-bromo-3-[(4-methyl-3-pyridinyl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-[(4-methyl-3-pyridinyl)methyl]-1H-benzimidazole-2-thione
PubChem CID114956795
Molecular FormulaC14H12BrN3S
Molecular Weight334.24 g/mol
Exact Mass332.99
IUPAC Name6-bromo-3-[(4-methyl-3-pyridinyl)methyl]-1H-benzimidazole-2-thione
SMILESCc1ccncc1Cn1c(=S)[nH]c2cc(Br)ccc21
InChIInChI=1S/C14H12BrN3S/c1-9-4-5-16-7-10(9)8-18-13-3-2-11(15)6-12(13)17-14(18)19/h2-7H,8H2,1H3,(H,17,19)
InChIKeyOUFOFVLXUUJOSL-UHFFFAOYSA-N
XLogP4.21
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 54.21
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-[(4-methyl-3-pyridinyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 114956834
6-bromo-3-[(2-methylphenyl)methyl]-1H-benzimidazole-2-thione
CID 63546550
6-bromo-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione
CID 43659891
6-bromo-5-fluoro-3-[(3-methyl-4-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 114701134
6-bromo-3-[(4,5-dimethylthiophen-2-yl)methyl]-1H-benzimidazole-2-thione
CID 65245633
6-bromo-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione
CID 79242602
6-fluoro-5-methyl-3-[(3-methyl-4-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 103592532
5-bromo-3-[(1,5-dimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione
CID 106034223
6-bromo-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione
CID 114184727
6-bromo-3-pentyl-1H-benzimidazole-2-thione
CID 43659875
3-ethyl-4-[(4-methyl-3-pyridinyl)methyl]-1H-1,2,4-triazole-5-thione
CID 114956780
6-bromo-3-[(3-chlorophenyl)methyl]-1H-benzimidazole-2-thione
CID 63546761

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(4-methyl-3-pyridinyl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-[(4-methyl-3-pyridinyl)methyl]-1H-benzimidazole-2-thione (CID 114956795) is 6-bromo-3-[(4-methyl-3-pyridinyl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-[(4-methyl-3-pyridinyl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-[(4-methyl-3-pyridinyl)methyl]-1H-benzimidazole-2-thione is Cc1ccncc1Cn1c(=S)[nH]c2cc(Br)ccc21.
What is the InChIKey of 6-bromo-3-[(4-methyl-3-pyridinyl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is OUFOFVLXUUJOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3S/c1-9-4-5-16-7-10(9)8-18-13-3-2-11(15)6-12(13)17-14(18)19/h2-7H,8H2,1H3,(H,17,19).
What are the key properties of 6-bromo-3-[(4-methyl-3-pyridinyl)methyl]-1H-benzimidazole-2-thione?
6-bromo-3-[(4-methyl-3-pyridinyl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 334.24 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(4-methyl-3-pyridinyl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 114956795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).