5-(1,3-diethylpyrazol-5-yl)-3H-1,3,4-thiadiazole-2-thione

C9H12N4S2 — CID 23007186

IUPAC5-(1,3-diethylpyrazol-5-yl)-3H-1,3,4-thiadiazole-2-thione
SMILESCCc1cc(-c2n[nH]c(=S)s2)n(CC)n1
InChIInChI=1S/C9H12N4S2/c1-3-6-5-7(13(4-2)12-6)8-10-11-9(14)15-8/h5H,3-4H2,1-2H3,(H,11,14)
InChIKeyXJRMGKXBYVTTPB-UHFFFAOYSA-N
MW240.36 g/mol
LogP2.65
Rot. Bonds3

About 5-(1,3-diethylpyrazol-5-yl)-3H-1,3,4-thiadiazole-2-thione

5-(1,3-diethylpyrazol-5-yl)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 23007186) has the molecular formula C9H12N4S2 and a molecular weight of 240.36 g/mol. Its IUPAC name is 5-(1,3-diethylpyrazol-5-yl)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(1,3-diethylpyrazol-5-yl)-3H-1,3,4-thiadiazole-2-thione
PubChem CID23007186
Molecular FormulaC9H12N4S2
Molecular Weight240.36 g/mol
Exact Mass240.05
IUPAC Name5-(1,3-diethylpyrazol-5-yl)-3H-1,3,4-thiadiazole-2-thione
SMILESCCc1cc(-c2n[nH]c(=S)s2)n(CC)n1
InChIInChI=1S/C9H12N4S2/c1-3-6-5-7(13(4-2)12-6)8-10-11-9(14)15-8/h5H,3-4H2,1-2H3,(H,11,14)
InChIKeyXJRMGKXBYVTTPB-UHFFFAOYSA-N
XLogP2.65
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(1-ethyl-5-methylpyrazol-3-yl)-3H-1,3,4-thiadiazole-2-thione
CID 23007162
3-(1,3-diethylpyrazol-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391393
5-[2-(2-methylpropyl)pyrazol-3-yl]-3H-1,3,4-thiadiazole-2-thione
CID 23007136
2-(1,3-diethylpyrazol-5-yl)-1,3-benzothiazol-6-amine
CID 66203630
5-(5-butyl-1H-pyrazol-3-yl)-3H-1,3,4-thiadiazole-2-thione
CID 23007194
3-(1,3-diethylpyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 23006566
5-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3H-1,3,4-thiadiazole-2-thione
CID 15883081
5-bromo-2-(1,3-diethylpyrazol-5-yl)pyridin-3-ol
CID 153296762
5-(1,3-diethylpyrazol-5-yl)-1,3,4-oxadiazol-2-amine
CID 66121190
3-(1,3-diethylpyrazol-5-yl)-4-propyl-1,2,4-triazole
CID 115395097
5-(4-bromo-2-ethylphenyl)-1,3-diethylpyrazole
CID 153295952
3-(3-ethyl-1-methylpyrazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390133

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-diethylpyrazol-5-yl)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(1,3-diethylpyrazol-5-yl)-3H-1,3,4-thiadiazole-2-thione (CID 23007186) is 5-(1,3-diethylpyrazol-5-yl)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(1,3-diethylpyrazol-5-yl)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(1,3-diethylpyrazol-5-yl)-3H-1,3,4-thiadiazole-2-thione is CCc1cc(-c2n[nH]c(=S)s2)n(CC)n1.
What is the InChIKey of 5-(1,3-diethylpyrazol-5-yl)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is XJRMGKXBYVTTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4S2/c1-3-6-5-7(13(4-2)12-6)8-10-11-9(14)15-8/h5H,3-4H2,1-2H3,(H,11,14).
What are the key properties of 5-(1,3-diethylpyrazol-5-yl)-3H-1,3,4-thiadiazole-2-thione?
5-(1,3-diethylpyrazol-5-yl)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 240.36 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-diethylpyrazol-5-yl)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 23007186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).