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

C14H15BrN4S — CID 79242602

IUPAC6-bromo-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione
SMILESCc1nn(C)c(C)c1Cn1c(=S)[nH]c2cc(Br)ccc21
InChIInChI=1S/C14H15BrN4S/c1-8-11(9(2)18(3)17-8)7-19-13-5-4-10(15)6-12(13)16-14(19)20/h4-6H,7H2,1-3H3,(H,16,20)
InChIKeyYWDPIBXSQVYQIW-UHFFFAOYSA-N
MW351.27 g/mol
LogP3.86
Rot. Bonds2

About 6-bromo-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione

6-bromo-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione (PubChem CID 79242602) has the molecular formula C14H15BrN4S and a molecular weight of 351.27 g/mol. Its IUPAC name is 6-bromo-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione
PubChem CID79242602
Molecular FormulaC14H15BrN4S
Molecular Weight351.27 g/mol
Exact Mass350.02
IUPAC Name6-bromo-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione
SMILESCc1nn(C)c(C)c1Cn1c(=S)[nH]c2cc(Br)ccc21
InChIInChI=1S/C14H15BrN4S/c1-8-11(9(2)18(3)17-8)7-19-13-5-4-10(15)6-12(13)16-14(19)20/h4-6H,7H2,1-3H3,(H,16,20)
InChIKeyYWDPIBXSQVYQIW-UHFFFAOYSA-N
XLogP3.86
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 53.86
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-bromo-3-[(2-methylphenyl)methyl]-1H-benzimidazole-2-thione
CID 63546550
6-bromo-3-[(4-methyl-3-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 114956795
6-bromo-3-[(4,5-dimethylthiophen-2-yl)methyl]-1H-benzimidazole-2-thione
CID 65245633
6-bromo-3-pentyl-1H-benzimidazole-2-thione
CID 43659875
5-bromo-3-[(1,5-dimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione
CID 106034223
6-bromo-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione
CID 43661182
6-bromo-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione
CID 114184727
6-bromo-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione
CID 43659891
6-bromo-3-[(3-chlorophenyl)methyl]-1H-benzimidazole-2-thione
CID 63546761
6-bromo-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-2-thione
CID 113413013
6-bromo-3-(3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-2-thione
CID 62992183
6-bromo-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
CID 115520857

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione (CID 79242602) is 6-bromo-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione is Cc1nn(C)c(C)c1Cn1c(=S)[nH]c2cc(Br)ccc21.
What is the InChIKey of 6-bromo-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is YWDPIBXSQVYQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4S/c1-8-11(9(2)18(3)17-8)7-19-13-5-4-10(15)6-12(13)16-14(19)20/h4-6H,7H2,1-3H3,(H,16,20).
What are the key properties of 6-bromo-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione?
6-bromo-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 351.27 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 79242602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).