4-ethyl-3-(1-methylpyrazol-4-yl)-1H-imidazole-2-thione

C9H12N4S — CID 81335290

IUPAC4-ethyl-3-(1-methylpyrazol-4-yl)-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1-c1cnn(C)c1
InChIInChI=1S/C9H12N4S/c1-3-7-4-10-9(14)13(7)8-5-11-12(2)6-8/h4-6H,3H2,1-2H3,(H,10,14)
InChIKeyFUJUCZYWHQKZFQ-UHFFFAOYSA-N
MW208.29 g/mol
LogP1.83
Rot. Bonds2

About 4-ethyl-3-(1-methylpyrazol-4-yl)-1H-imidazole-2-thione

4-ethyl-3-(1-methylpyrazol-4-yl)-1H-imidazole-2-thione (PubChem CID 81335290) has the molecular formula C9H12N4S and a molecular weight of 208.29 g/mol. Its IUPAC name is 4-ethyl-3-(1-methylpyrazol-4-yl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-ethyl-3-(1-methylpyrazol-4-yl)-1H-imidazole-2-thione
PubChem CID81335290
Molecular FormulaC9H12N4S
Molecular Weight208.29 g/mol
Exact Mass208.08
IUPAC Name4-ethyl-3-(1-methylpyrazol-4-yl)-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1-c1cnn(C)c1
InChIInChI=1S/C9H12N4S/c1-3-7-4-10-9(14)13(7)8-5-11-12(2)6-8/h4-6H,3H2,1-2H3,(H,10,14)
InChIKeyFUJUCZYWHQKZFQ-UHFFFAOYSA-N
XLogP1.83
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.29
LogP ≤ 51.83
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-ethyl-3-(1-methylpyrazol-4-yl)-1H-imidazole-2-thione?
The IUPAC name of 4-ethyl-3-(1-methylpyrazol-4-yl)-1H-imidazole-2-thione (CID 81335290) is 4-ethyl-3-(1-methylpyrazol-4-yl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-ethyl-3-(1-methylpyrazol-4-yl)-1H-imidazole-2-thione?
The canonical SMILES for 4-ethyl-3-(1-methylpyrazol-4-yl)-1H-imidazole-2-thione is CCc1c[nH]c(=S)n1-c1cnn(C)c1.
What is the InChIKey of 4-ethyl-3-(1-methylpyrazol-4-yl)-1H-imidazole-2-thione?
The InChIKey is FUJUCZYWHQKZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4S/c1-3-7-4-10-9(14)13(7)8-5-11-12(2)6-8/h4-6H,3H2,1-2H3,(H,10,14).
What are the key properties of 4-ethyl-3-(1-methylpyrazol-4-yl)-1H-imidazole-2-thione?
4-ethyl-3-(1-methylpyrazol-4-yl)-1H-imidazole-2-thione has a molecular weight of 208.29 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(1-methylpyrazol-4-yl)-1H-imidazole-2-thione is sourced from PubChem (CID 81335290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).