5-bromo-3-[2-(2-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione

C13H13BrN4S — CID 103008304

IUPAC5-bromo-3-[2-(2-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCn1nccc1CCn1c(=S)[nH]c2ccc(Br)cc21
InChIInChI=1S/C13H13BrN4S/c1-17-10(4-6-15-17)5-7-18-12-8-9(14)2-3-11(12)16-13(18)19/h2-4,6,8H,5,7H2,1H3,(H,16,19)
InChIKeyNHKBVKHAMQYAGL-UHFFFAOYSA-N
MW337.25 g/mol
LogP3.44
Rot. Bonds3

About 5-bromo-3-[2-(2-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione

5-bromo-3-[2-(2-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 103008304) has the molecular formula C13H13BrN4S and a molecular weight of 337.25 g/mol. Its IUPAC name is 5-bromo-3-[2-(2-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-3-[2-(2-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione
PubChem CID103008304
Molecular FormulaC13H13BrN4S
Molecular Weight337.25 g/mol
Exact Mass336.00
IUPAC Name5-bromo-3-[2-(2-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCn1nccc1CCn1c(=S)[nH]c2ccc(Br)cc21
InChIInChI=1S/C13H13BrN4S/c1-17-10(4-6-15-17)5-7-18-12-8-9(14)2-3-11(12)16-13(18)19/h2-4,6,8H,5,7H2,1H3,(H,16,19)
InChIKeyNHKBVKHAMQYAGL-UHFFFAOYSA-N
XLogP3.44
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.25
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-5-fluoro-3-[2-(2-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 103008272
1-[2-(2-methylpyrazol-3-yl)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione
CID 103008252
5-bromo-3-(2-methylsulfanylethyl)-1H-benzimidazole-2-thione
CID 65347295
5-bromo-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 106034382
5-bromo-3-(3-ethoxypropyl)-1H-benzimidazole-2-thione
CID 65347273
5-bromo-3-[(1,5-dimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione
CID 106034223
5-bromo-3-(2,3-dimethylbutyl)-1H-benzimidazole-2-thione
CID 65346910
5-bromo-1-[2-(2-methylpyrazol-3-yl)ethyl]benzimidazol-2-amine
CID 103008382
5-bromo-3-[2-(1-methylpiperidin-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 114516225
6-fluoro-3-[(2-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 63302657
6-bromo-3-pentyl-1H-benzimidazole-2-thione
CID 43659875
5-bromo-3-[(3-ethyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 82742818

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(2-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-3-[2-(2-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione (CID 103008304) is 5-bromo-3-[2-(2-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-3-[2-(2-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-3-[2-(2-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione is Cn1nccc1CCn1c(=S)[nH]c2ccc(Br)cc21.
What is the InChIKey of 5-bromo-3-[2-(2-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is NHKBVKHAMQYAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4S/c1-17-10(4-6-15-17)5-7-18-12-8-9(14)2-3-11(12)16-13(18)19/h2-4,6,8H,5,7H2,1H3,(H,16,19).
What are the key properties of 5-bromo-3-[2-(2-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
5-bromo-3-[2-(2-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 337.25 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(2-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 103008304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).