5-[2-(2-methylpropyl)pyrazol-3-yl]-3H-1,3,4-thiadiazole-2-thione

C9H12N4S2 — CID 23007136

IUPAC5-[2-(2-methylpropyl)pyrazol-3-yl]-3H-1,3,4-thiadiazole-2-thione
SMILESCC(C)Cn1nccc1-c1n[nH]c(=S)s1
InChIInChI=1S/C9H12N4S2/c1-6(2)5-13-7(3-4-10-13)8-11-12-9(14)15-8/h3-4,6H,5H2,1-2H3,(H,12,14)
InChIKeyQRIPRYXCIFEFBO-UHFFFAOYSA-N
MW240.36 g/mol
LogP2.72
Rot. Bonds3

About 5-[2-(2-methylpropyl)pyrazol-3-yl]-3H-1,3,4-thiadiazole-2-thione

5-[2-(2-methylpropyl)pyrazol-3-yl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 23007136) has the molecular formula C9H12N4S2 and a molecular weight of 240.36 g/mol. Its IUPAC name is 5-[2-(2-methylpropyl)pyrazol-3-yl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[2-(2-methylpropyl)pyrazol-3-yl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID23007136
Molecular FormulaC9H12N4S2
Molecular Weight240.36 g/mol
Exact Mass240.05
IUPAC Name5-[2-(2-methylpropyl)pyrazol-3-yl]-3H-1,3,4-thiadiazole-2-thione
SMILESCC(C)Cn1nccc1-c1n[nH]c(=S)s1
InChIInChI=1S/C9H12N4S2/c1-6(2)5-13-7(3-4-10-13)8-11-12-9(14)15-8/h3-4,6H,5H2,1-2H3,(H,12,14)
InChIKeyQRIPRYXCIFEFBO-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
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-(1,3-diethylpyrazol-5-yl)-3H-1,3,4-thiadiazole-2-thione
CID 23007186
2-[2-(2-methylpropyl)pyrazol-3-yl]propan-1-amine
CID 83875873
5-(1-ethyl-5-methylpyrazol-3-yl)-3H-1,3,4-thiadiazole-2-thione
CID 23007162
5-(5-methylthiophen-2-yl)-3H-1,3,4-thiadiazole-2-thione
CID 23007251
2-(2-methylpropyl)pyrazole-3-carboxylic acid
CID 19619900
5-(5-methoxythiophen-2-yl)-3H-1,3,4-thiadiazole-2-thione
CID 130588174
2-[2-(2-methylpropyl)pyrazol-3-yl]propanenitrile
CID 84767466
3-[2-(2-methylpropyl)pyrazol-3-yl]morpholine
CID 84780835
5-(5-tert-butylthiophen-2-yl)-3H-1,3,4-thiadiazole-2-thione
CID 18709426
5-[2-(methylamino)phenyl]-3H-1,3,4-thiadiazole-2-thione
CID 66861469
[1-[2-(2-methylpropyl)pyrazol-3-yl]cyclohexyl]methanamine
CID 84797680
(8R)-8-[2-(2-methylpropyl)pyrazol-3-yl]-6-azaspiro[3.4]octan-5-one
CID 125452357

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-methylpropyl)pyrazol-3-yl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[2-(2-methylpropyl)pyrazol-3-yl]-3H-1,3,4-thiadiazole-2-thione (CID 23007136) is 5-[2-(2-methylpropyl)pyrazol-3-yl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[2-(2-methylpropyl)pyrazol-3-yl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[2-(2-methylpropyl)pyrazol-3-yl]-3H-1,3,4-thiadiazole-2-thione is CC(C)Cn1nccc1-c1n[nH]c(=S)s1.
What is the InChIKey of 5-[2-(2-methylpropyl)pyrazol-3-yl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is QRIPRYXCIFEFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4S2/c1-6(2)5-13-7(3-4-10-13)8-11-12-9(14)15-8/h3-4,6H,5H2,1-2H3,(H,12,14).
What are the key properties of 5-[2-(2-methylpropyl)pyrazol-3-yl]-3H-1,3,4-thiadiazole-2-thione?
5-[2-(2-methylpropyl)pyrazol-3-yl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 240.36 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-methylpropyl)pyrazol-3-yl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 23007136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).