3-[(6-bromo-1H-benzimidazol-2-yl)sulfanylmethyl]benzonitrile

C15H10BrN3S — CID 17246572

IUPAC3-[(6-bromo-1H-benzimidazol-2-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1cccc(CSc2nc3ccc(Br)cc3[nH]2)c1
InChIInChI=1S/C15H10BrN3S/c16-12-4-5-13-14(7-12)19-15(18-13)20-9-11-3-1-2-10(6-11)8-17/h1-7H,9H2,(H,18,19)
InChIKeyUOVVDZZWWYOXEL-UHFFFAOYSA-N
MW344.24 g/mol
LogP4.49
Rot. Bonds3

About 3-[(6-bromo-1H-benzimidazol-2-yl)sulfanylmethyl]benzonitrile

3-[(6-bromo-1H-benzimidazol-2-yl)sulfanylmethyl]benzonitrile (PubChem CID 17246572) has the molecular formula C15H10BrN3S and a molecular weight of 344.24 g/mol. Its IUPAC name is 3-[(6-bromo-1H-benzimidazol-2-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[(6-bromo-1H-benzimidazol-2-yl)sulfanylmethyl]benzonitrile
PubChem CID17246572
Molecular FormulaC15H10BrN3S
Molecular Weight344.24 g/mol
Exact Mass342.98
IUPAC Name3-[(6-bromo-1H-benzimidazol-2-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1cccc(CSc2nc3ccc(Br)cc3[nH]2)c1
InChIInChI=1S/C15H10BrN3S/c16-12-4-5-13-14(7-12)19-15(18-13)20-9-11-3-1-2-10(6-11)8-17/h1-7H,9H2,(H,18,19)
InChIKeyUOVVDZZWWYOXEL-UHFFFAOYSA-N
XLogP4.49
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(6-bromo-1H-benzimidazol-2-yl)amino]benzonitrile
CID 82563444
2-[(3-fluorophenyl)methylsulfanyl]-3H-benzimidazol-5-ol
CID 84617402
[3-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methanamine
CID 62875100
2-[(3-cyanophenyl)methylsulfanyl]-6-oxo-4-propyl-1H-pyrimidine-5-carbonitrile
CID 136924180
2-[(4-bromophenyl)methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole;hydrobromide
CID 2798753
2-[(3-methylphenyl)methylsulfanyl]-1H-benzimidazole
CID 673905
3-[[6-bromo-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 32864447
3-(quinolin-2-ylsulfanylmethyl)benzonitrile
CID 7754771
6-ethoxy-2-[(3-methylphenyl)methylsulfanyl]-1H-benzimidazole
CID 23739518
2-[(2,4-dibromophenyl)methylsulfanyl]-1H-benzimidazole;hydrobromide
CID 45135788
3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 42117282
2-[(3-methylphenyl)methylsulfanyl]-1H-benzo[f]benzimidazole
CID 72704442

Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-1H-benzimidazol-2-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[(6-bromo-1H-benzimidazol-2-yl)sulfanylmethyl]benzonitrile (CID 17246572) is 3-[(6-bromo-1H-benzimidazol-2-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[(6-bromo-1H-benzimidazol-2-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[(6-bromo-1H-benzimidazol-2-yl)sulfanylmethyl]benzonitrile is N#Cc1cccc(CSc2nc3ccc(Br)cc3[nH]2)c1.
What is the InChIKey of 3-[(6-bromo-1H-benzimidazol-2-yl)sulfanylmethyl]benzonitrile?
The InChIKey is UOVVDZZWWYOXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN3S/c16-12-4-5-13-14(7-12)19-15(18-13)20-9-11-3-1-2-10(6-11)8-17/h1-7H,9H2,(H,18,19).
What are the key properties of 3-[(6-bromo-1H-benzimidazol-2-yl)sulfanylmethyl]benzonitrile?
3-[(6-bromo-1H-benzimidazol-2-yl)sulfanylmethyl]benzonitrile has a molecular weight of 344.24 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-1H-benzimidazol-2-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 17246572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).