2-(1H-benzimidazol-2-ylsulfanylmethyl)benzonitrile;hydrobromide

C15H12BrN3S — CID 20997813

IUPAC2-(1H-benzimidazol-2-ylsulfanylmethyl)benzonitrile;hydrobromide
SMILESBr.N#Cc1ccccc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C15H11N3S.BrH/c16-9-11-5-1-2-6-12(11)10-19-15-17-13-7-3-4-8-14(13)18-15;/h1-8H,10H2,(H,17,18);1H
InChIKeyMULJXYLFGYAKJR-UHFFFAOYSA-N
MW346.25 g/mol
LogP4.30
Rot. Bonds3

About 2-(1H-benzimidazol-2-ylsulfanylmethyl)benzonitrile;hydrobromide

2-(1H-benzimidazol-2-ylsulfanylmethyl)benzonitrile;hydrobromide (PubChem CID 20997813) has the molecular formula C15H12BrN3S and a molecular weight of 346.25 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanylmethyl)benzonitrile;hydrobromide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanylmethyl)benzonitrile;hydrobromide
PubChem CID20997813
Molecular FormulaC15H12BrN3S
Molecular Weight346.25 g/mol
Exact Mass344.99
IUPAC Name2-(1H-benzimidazol-2-ylsulfanylmethyl)benzonitrile;hydrobromide
SMILESBr.N#Cc1ccccc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C15H11N3S.BrH/c16-9-11-5-1-2-6-12(11)10-19-15-17-13-7-3-4-8-14(13)18-15;/h1-8H,10H2,(H,17,18);1H
InChIKeyMULJXYLFGYAKJR-UHFFFAOYSA-N
XLogP4.30
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-fluorobenzonitrile
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2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]benzonitrile
CID 5145216
2-[(2,3-difluorophenyl)methylsulfanyl]-1H-benzimidazole
CID 40739070
2-[(2-methoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 752044
2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoic acid
CID 2484010
2-[(2,4-dibromophenyl)methylsulfanyl]-1H-benzimidazole;hydrobromide
CID 45135788
2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile
CID 728267
2-[(2,5-dimethylphenyl)methylsulfanyl]-1H-benzimidazole
CID 899259
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
3-(1H-benzimidazol-2-ylsulfanyl)-2-methylpropanenitrile
CID 43242882
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-benzimidazole
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2-(1H-benzimidazol-2-ylsulfanyl)propanedinitrile
CID 2814568

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanylmethyl)benzonitrile;hydrobromide?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanylmethyl)benzonitrile;hydrobromide (CID 20997813) is 2-(1H-benzimidazol-2-ylsulfanylmethyl)benzonitrile;hydrobromide.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanylmethyl)benzonitrile;hydrobromide?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanylmethyl)benzonitrile;hydrobromide is Br.N#Cc1ccccc1CSc1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanylmethyl)benzonitrile;hydrobromide?
The InChIKey is MULJXYLFGYAKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3S.BrH/c16-9-11-5-1-2-6-12(11)10-19-15-17-13-7-3-4-8-14(13)18-15;/h1-8H,10H2,(H,17,18);1H.
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanylmethyl)benzonitrile;hydrobromide?
2-(1H-benzimidazol-2-ylsulfanylmethyl)benzonitrile;hydrobromide has a molecular weight of 346.25 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanylmethyl)benzonitrile;hydrobromide is sourced from PubChem (CID 20997813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).