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

C13H14N4S — CID 114139016

IUPAC3-[(1,5-dimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione
SMILESCc1c(Cn2c(=S)[nH]c3ccccc32)cnn1C
InChIInChI=1S/C13H14N4S/c1-9-10(7-14-16(9)2)8-17-12-6-4-3-5-11(12)15-13(17)18/h3-7H,8H2,1-2H3,(H,15,18)
InChIKeyGUFIBCINNKALPG-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.79
Rot. Bonds2

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

3-[(1,5-dimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione (PubChem CID 114139016) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 3-[(1,5-dimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[(1,5-dimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione
PubChem CID114139016
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name3-[(1,5-dimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione
SMILESCc1c(Cn2c(=S)[nH]c3ccccc32)cnn1C
InChIInChI=1S/C13H14N4S/c1-9-10(7-14-16(9)2)8-17-12-6-4-3-5-11(12)15-13(17)18/h3-7H,8H2,1-2H3,(H,15,18)
InChIKeyGUFIBCINNKALPG-UHFFFAOYSA-N
XLogP2.79
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.79
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
5-bromo-3-[(1,5-dimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione
CID 106034223
3-[(2-methyl-1,3-oxazol-5-yl)methyl]-1H-benzimidazole-2-thione
CID 19105051
3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 106405394
1-[(1,5-dimethylpyrazol-4-yl)methyl]quinoxalin-2-one
CID 72923084
3-(3-methylbutyl)-1H-benzimidazole-2-thione
CID 950656
4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 106033855
3-(3-aminopropyl)-1H-benzimidazole-2-thione
CID 83417654
3-[2-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 29066010
1-[2-(2-methylphenyl)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione
CID 79756408
3-[2-(2-methylprop-2-enoxy)ethyl]-1H-benzimidazole-2-thione
CID 114469084
3-prop-2-ynyl-1H-benzimidazole-2-thione
CID 1492399

Frequently Asked Questions

What is the IUPAC name of 3-[(1,5-dimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 3-[(1,5-dimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione (CID 114139016) is 3-[(1,5-dimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[(1,5-dimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[(1,5-dimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione is Cc1c(Cn2c(=S)[nH]c3ccccc32)cnn1C.
What is the InChIKey of 3-[(1,5-dimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is GUFIBCINNKALPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c1-9-10(7-14-16(9)2)8-17-12-6-4-3-5-11(12)15-13(17)18/h3-7H,8H2,1-2H3,(H,15,18).
What are the key properties of 3-[(1,5-dimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione?
3-[(1,5-dimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 258.35 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,5-dimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 114139016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).