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

C9H12N4S2 — CID 23007194

IUPAC5-(5-butyl-1H-pyrazol-3-yl)-3H-1,3,4-thiadiazole-2-thione
SMILESCCCCc1cc(-c2n[nH]c(=S)s2)n[nH]1
InChIInChI=1S/C9H12N4S2/c1-2-3-4-6-5-7(11-10-6)8-12-13-9(14)15-8/h5H,2-4H2,1H3,(H,10,11)(H,13,14)
InChIKeyPNVXLJRCRLHPAP-UHFFFAOYSA-N
MW240.36 g/mol
LogP2.93
Rot. Bonds4

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

5-(5-butyl-1H-pyrazol-3-yl)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 23007194) has the molecular formula C9H12N4S2 and a molecular weight of 240.36 g/mol. Its IUPAC name is 5-(5-butyl-1H-pyrazol-3-yl)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(5-butyl-1H-pyrazol-3-yl)-3H-1,3,4-thiadiazole-2-thione
PubChem CID23007194
Molecular FormulaC9H12N4S2
Molecular Weight240.36 g/mol
Exact Mass240.05
IUPAC Name5-(5-butyl-1H-pyrazol-3-yl)-3H-1,3,4-thiadiazole-2-thione
SMILESCCCCc1cc(-c2n[nH]c(=S)s2)n[nH]1
InChIInChI=1S/C9H12N4S2/c1-2-3-4-6-5-7(11-10-6)8-12-13-9(14)15-8/h5H,2-4H2,1H3,(H,10,11)(H,13,14)
InChIKeyPNVXLJRCRLHPAP-UHFFFAOYSA-N
XLogP2.93
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.36
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-propyl-3-(5-propyl-1H-pyrazol-3-yl)-1H-pyrazole
CID 86239923
5-(1-ethyl-5-methylpyrazol-3-yl)-3H-1,3,4-thiadiazole-2-thione
CID 23007162
5-(5-tert-butylthiophen-2-yl)-3H-1,3,4-thiadiazole-2-thione
CID 18709426
5-butyl-3H-1,3,4-thiadiazole-2-thione;5-(trifluoromethyl)-3H-1,3,4-thiadiazole-2-thione
CID 160773534
3,5-didecyl-1H-pyrazole
CID 139785529
5-(5-methylthiophen-2-yl)-3H-1,3,4-thiadiazole-2-thione
CID 23007251
5-(1,3-diethylpyrazol-5-yl)-3H-1,3,4-thiadiazole-2-thione
CID 23007186
ethyl 5-[5-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)thiophen-2-yl]pentanoate
CID 70473360
5-nonan-5-yl-3H-1,3,4-thiadiazole-2-thione
CID 86172574
5-butylsulfanyl-3H-1,3,4-thiadiazole-2-thione
CID 159807202
[4-(5-heptyl-1H-pyrazol-3-yl)phenyl]methanamine
CID 58507099
N-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methylpropan-1-amine
CID 56571124

Frequently Asked Questions

What is the IUPAC name of 5-(5-butyl-1H-pyrazol-3-yl)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(5-butyl-1H-pyrazol-3-yl)-3H-1,3,4-thiadiazole-2-thione (CID 23007194) is 5-(5-butyl-1H-pyrazol-3-yl)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(5-butyl-1H-pyrazol-3-yl)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(5-butyl-1H-pyrazol-3-yl)-3H-1,3,4-thiadiazole-2-thione is CCCCc1cc(-c2n[nH]c(=S)s2)n[nH]1.
What is the InChIKey of 5-(5-butyl-1H-pyrazol-3-yl)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is PNVXLJRCRLHPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4S2/c1-2-3-4-6-5-7(11-10-6)8-12-13-9(14)15-8/h5H,2-4H2,1H3,(H,10,11)(H,13,14).
What are the key properties of 5-(5-butyl-1H-pyrazol-3-yl)-3H-1,3,4-thiadiazole-2-thione?
5-(5-butyl-1H-pyrazol-3-yl)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 240.36 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-butyl-1H-pyrazol-3-yl)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 23007194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).