5-bromo-3-[(1,5-dimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione

C13H13BrN4S — CID 106034223

IUPAC5-bromo-3-[(1,5-dimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione
SMILESCc1c(Cn2c(=S)[nH]c3ccc(Br)cc32)cnn1C
InChIInChI=1S/C13H13BrN4S/c1-8-9(6-15-17(8)2)7-18-12-5-10(14)3-4-11(12)16-13(18)19/h3-6H,7H2,1-2H3,(H,16,19)
InChIKeyKJKNGKIPJQMNNV-UHFFFAOYSA-N
MW337.25 g/mol
LogP3.55
Rot. Bonds2

About 5-bromo-3-[(1,5-dimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione

5-bromo-3-[(1,5-dimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione (PubChem CID 106034223) has the molecular formula C13H13BrN4S and a molecular weight of 337.25 g/mol. Its IUPAC name is 5-bromo-3-[(1,5-dimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-3-[(1,5-dimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione
PubChem CID106034223
Molecular FormulaC13H13BrN4S
Molecular Weight337.25 g/mol
Exact Mass336.00
IUPAC Name5-bromo-3-[(1,5-dimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione
SMILESCc1c(Cn2c(=S)[nH]c3ccc(Br)cc32)cnn1C
InChIInChI=1S/C13H13BrN4S/c1-8-9(6-15-17(8)2)7-18-12-5-10(14)3-4-11(12)16-13(18)19/h3-6H,7H2,1-2H3,(H,16,19)
InChIKeyKJKNGKIPJQMNNV-UHFFFAOYSA-N
XLogP3.55
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.25
LogP ≤ 53.55
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

3-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione
CID 106034306
3-[(1,5-dimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione
CID 114139016
5-bromo-3-[2-(2-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 103008304
5-bromo-3-[(3-ethyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 82742818
5-bromo-3-[(2,4-difluorophenyl)methyl]-1H-benzimidazole-2-thione
CID 65346759
6-bromo-2-(chloromethyl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]benzimidazole
CID 106036776
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
6-bromo-3-[(4-methyl-3-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 114956795
6-bromo-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione
CID 79242602
5-bromo-3-(2,3-dimethylbutyl)-1H-benzimidazole-2-thione
CID 65346910
6-bromo-3-[(2-methylphenyl)methyl]-1H-benzimidazole-2-thione
CID 63546550

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(1,5-dimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-3-[(1,5-dimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione (CID 106034223) is 5-bromo-3-[(1,5-dimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-3-[(1,5-dimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-3-[(1,5-dimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione is Cc1c(Cn2c(=S)[nH]c3ccc(Br)cc32)cnn1C.
What is the InChIKey of 5-bromo-3-[(1,5-dimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is KJKNGKIPJQMNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4S/c1-8-9(6-15-17(8)2)7-18-12-5-10(14)3-4-11(12)16-13(18)19/h3-6H,7H2,1-2H3,(H,16,19).
What are the key properties of 5-bromo-3-[(1,5-dimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione?
5-bromo-3-[(1,5-dimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 337.25 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(1,5-dimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 106034223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).