4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-bromo-2-methyl-1,3-thiazol-3-ium bromide

C12H11Br2N3S2 — CID 18560779

IUPAC4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-bromo-2-methyl-1,3-thiazol-3-ium bromide
SMILESCc1[nH+]c(CSc2nc3ccccc3[nH]2)c(Br)s1.[Br-]
InChIInChI=1S/C12H10BrN3S2.BrH/c1-7-14-10(11(13)18-7)6-17-12-15-8-4-2-3-5-9(8)16-12;/h2-5H,6H2,1H3,(H,15,16);1H
InChIKeyBRBAGUHXXHSPIA-UHFFFAOYSA-N
MW421.18 g/mol
LogP0.81
Rot. Bonds3

About 4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-bromo-2-methyl-1,3-thiazol-3-ium bromide

4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-bromo-2-methyl-1,3-thiazol-3-ium bromide (PubChem CID 18560779) has the molecular formula C12H11Br2N3S2 and a molecular weight of 421.18 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-bromo-2-methyl-1,3-thiazol-3-ium bromide.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-bromo-2-methyl-1,3-thiazol-3-ium bromide
PubChem CID18560779
Molecular FormulaC12H11Br2N3S2
Molecular Weight421.18 g/mol
Exact Mass418.88
IUPAC Name4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-bromo-2-methyl-1,3-thiazol-3-ium bromide
SMILESCc1[nH+]c(CSc2nc3ccccc3[nH]2)c(Br)s1.[Br-]
InChIInChI=1S/C12H10BrN3S2.BrH/c1-7-14-10(11(13)18-7)6-17-12-15-8-4-2-3-5-9(8)16-12;/h2-5H,6H2,1H3,(H,15,16);1H
InChIKeyBRBAGUHXXHSPIA-UHFFFAOYSA-N
XLogP0.81
TPSA42.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.18
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,4-dibromophenyl)methylsulfanyl]-1H-benzimidazole;hydrobromide
CID 45135788
[4-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]methanol
CID 112630397
2-[(2-methoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 752044
2-[(3-methylphenyl)methylsulfanyl]-1H-benzimidazole
CID 673905
2-[(2,5-dimethylphenyl)methylsulfanyl]-1H-benzimidazole
CID 899259
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
2-(1H-benzimidazol-2-ylsulfanylmethyl)-5-(5-bromothiophen-2-yl)-1,3,4-oxadiazole
CID 25331057
4-(1H-benzimidazol-2-ylsulfanylmethyl)-2-(2-methylphenyl)-1,3-thiazole
CID 17383612
2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1H-benzimidazole
CID 11573605
8-(1H-benzimidazol-2-ylsulfanyl)octan-1-ol
CID 22675439
4-(1H-benzimidazol-2-ylsulfanyl)-2-methylbutan-2-ol
CID 79175690
2-(1H-benzimidazol-2-ylsulfanylmethyl)pyridin-3-ol;dihydrochloride
CID 44662613

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-bromo-2-methyl-1,3-thiazol-3-ium bromide?
The IUPAC name of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-bromo-2-methyl-1,3-thiazol-3-ium bromide (CID 18560779) is 4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-bromo-2-methyl-1,3-thiazol-3-ium bromide.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-bromo-2-methyl-1,3-thiazol-3-ium bromide?
The canonical SMILES for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-bromo-2-methyl-1,3-thiazol-3-ium bromide is Cc1[nH+]c(CSc2nc3ccccc3[nH]2)c(Br)s1.[Br-].
What is the InChIKey of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-bromo-2-methyl-1,3-thiazol-3-ium bromide?
The InChIKey is BRBAGUHXXHSPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3S2.BrH/c1-7-14-10(11(13)18-7)6-17-12-15-8-4-2-3-5-9(8)16-12;/h2-5H,6H2,1H3,(H,15,16);1H.
What are the key properties of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-bromo-2-methyl-1,3-thiazol-3-ium bromide?
4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-bromo-2-methyl-1,3-thiazol-3-ium bromide has a molecular weight of 421.18 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-bromo-2-methyl-1,3-thiazol-3-ium bromide is sourced from PubChem (CID 18560779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).