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

C13H13ClN4S — CID 80688561

IUPAC4-chloro-3-[2-(1-methylpyrazol-4-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCn1cc(CCn2c(=S)[nH]c3cccc(Cl)c32)cn1
InChIInChI=1S/C13H13ClN4S/c1-17-8-9(7-15-17)5-6-18-12-10(14)3-2-4-11(12)16-13(18)19/h2-4,7-8H,5-6H2,1H3,(H,16,19)
InChIKeyVZLFQVWXEHEYCU-UHFFFAOYSA-N
MW292.80 g/mol
LogP3.33
Rot. Bonds3

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

4-chloro-3-[2-(1-methylpyrazol-4-yl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 80688561) has the molecular formula C13H13ClN4S and a molecular weight of 292.80 g/mol. Its IUPAC name is 4-chloro-3-[2-(1-methylpyrazol-4-yl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4-chloro-3-[2-(1-methylpyrazol-4-yl)ethyl]-1H-benzimidazole-2-thione
PubChem CID80688561
Molecular FormulaC13H13ClN4S
Molecular Weight292.80 g/mol
Exact Mass292.05
IUPAC Name4-chloro-3-[2-(1-methylpyrazol-4-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCn1cc(CCn2c(=S)[nH]c3cccc(Cl)c32)cn1
InChIInChI=1S/C13H13ClN4S/c1-17-8-9(7-15-17)5-6-18-12-10(14)3-2-4-11(12)16-13(18)19/h2-4,7-8H,5-6H2,1H3,(H,16,19)
InChIKeyVZLFQVWXEHEYCU-UHFFFAOYSA-N
XLogP3.33
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.80
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-(1-methylpyrazol-4-yl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 4-chloro-3-[2-(1-methylpyrazol-4-yl)ethyl]-1H-benzimidazole-2-thione (CID 80688561) is 4-chloro-3-[2-(1-methylpyrazol-4-yl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 4-chloro-3-[2-(1-methylpyrazol-4-yl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 4-chloro-3-[2-(1-methylpyrazol-4-yl)ethyl]-1H-benzimidazole-2-thione is Cn1cc(CCn2c(=S)[nH]c3cccc(Cl)c32)cn1.
What is the InChIKey of 4-chloro-3-[2-(1-methylpyrazol-4-yl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is VZLFQVWXEHEYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4S/c1-17-8-9(7-15-17)5-6-18-12-10(14)3-2-4-11(12)16-13(18)19/h2-4,7-8H,5-6H2,1H3,(H,16,19).
What are the key properties of 4-chloro-3-[2-(1-methylpyrazol-4-yl)ethyl]-1H-benzimidazole-2-thione?
4-chloro-3-[2-(1-methylpyrazol-4-yl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 292.80 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-(1-methylpyrazol-4-yl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 80688561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).