3-[1-(1-methylpyrazol-4-yl)ethyl]-1H-benzimidazole-2-thione

C13H14N4S — CID 114286375

IUPAC3-[1-(1-methylpyrazol-4-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCC(c1cnn(C)c1)n1c(=S)[nH]c2ccccc21
InChIInChI=1S/C13H14N4S/c1-9(10-7-14-16(2)8-10)17-12-6-4-3-5-11(12)15-13(17)18/h3-9H,1-2H3,(H,15,18)
InChIKeyPOBAPWDAUFZMQG-UHFFFAOYSA-N
MW258.35 g/mol
LogP3.04
Rot. Bonds2

About 3-[1-(1-methylpyrazol-4-yl)ethyl]-1H-benzimidazole-2-thione

3-[1-(1-methylpyrazol-4-yl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 114286375) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 3-[1-(1-methylpyrazol-4-yl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[1-(1-methylpyrazol-4-yl)ethyl]-1H-benzimidazole-2-thione
PubChem CID114286375
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name3-[1-(1-methylpyrazol-4-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCC(c1cnn(C)c1)n1c(=S)[nH]c2ccccc21
InChIInChI=1S/C13H14N4S/c1-9(10-7-14-16(2)8-10)17-12-6-4-3-5-11(12)15-13(17)18/h3-9H,1-2H3,(H,15,18)
InChIKeyPOBAPWDAUFZMQG-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
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

zinc 3-methyl-1H-benzimidazole-2-thione
CID 18320450
methyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoate
CID 61499556
3-methyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)butanamide
CID 106346248
6-methyl-3-(1-pyridin-3-ylethyl)-1H-benzimidazole-2-thione
CID 43661027
3-(3-phenylbutyl)-1H-benzimidazole-2-thione
CID 63545140
3-(3-methylbutyl)-1H-benzimidazole-2-thione
CID 950656
4-chloro-3-[2-(1-methylpyrazol-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 80688561
7-fluoro-3-(1-pyridin-3-ylethyl)-1H-benzimidazole-2-thione
CID 60790254
3-(1-thiophen-3-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 61474428
6-chloro-3-(1-pyridin-4-ylethyl)-1H-benzimidazole-2-thione
CID 43659566
3-[(1,5-dimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione
CID 114139016
1-(4-methylpentan-2-yl)-3H-imidazo[4,5-c]pyridine-2-thione
CID 79295466

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-methylpyrazol-4-yl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 3-[1-(1-methylpyrazol-4-yl)ethyl]-1H-benzimidazole-2-thione (CID 114286375) is 3-[1-(1-methylpyrazol-4-yl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[1-(1-methylpyrazol-4-yl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[1-(1-methylpyrazol-4-yl)ethyl]-1H-benzimidazole-2-thione is CC(c1cnn(C)c1)n1c(=S)[nH]c2ccccc21.
What is the InChIKey of 3-[1-(1-methylpyrazol-4-yl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is POBAPWDAUFZMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c1-9(10-7-14-16(2)8-10)17-12-6-4-3-5-11(12)15-13(17)18/h3-9H,1-2H3,(H,15,18).
What are the key properties of 3-[1-(1-methylpyrazol-4-yl)ethyl]-1H-benzimidazole-2-thione?
3-[1-(1-methylpyrazol-4-yl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 258.35 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-methylpyrazol-4-yl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 114286375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).