5-(2-butylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione

C15H15N3OS — CID 3580168

IUPAC5-(2-butylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESCCCCc1cc(-c2n[nH]c(=S)o2)c2ccccc2n1
InChIInChI=1S/C15H15N3OS/c1-2-3-6-10-9-12(14-17-18-15(20)19-14)11-7-4-5-8-13(11)16-10/h4-5,7-9H,2-3,6H2,1H3,(H,18,20)
InChIKeyHNTRHPHSXKKCGS-UHFFFAOYSA-N
MW285.37 g/mol
LogP4.29
Rot. Bonds4

About 5-(2-butylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione

5-(2-butylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 3580168) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is 5-(2-butylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(2-butylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID3580168
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name5-(2-butylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESCCCCc1cc(-c2n[nH]c(=S)o2)c2ccccc2n1
InChIInChI=1S/C15H15N3OS/c1-2-3-6-10-9-12(14-17-18-15(20)19-14)11-7-4-5-8-13(11)16-10/h4-5,7-9H,2-3,6H2,1H3,(H,18,20)
InChIKeyHNTRHPHSXKKCGS-UHFFFAOYSA-N
XLogP4.29
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(Quinolin-2-yl)-1,3,4-oxadiazole-2-thiol
CID 2029348
5-[2-(Pyridin-2-yl)quinolin-4-yl]-1,3,4-oxadiazole-2-thiol
CID 2384556
CID 15945225
CID 15945225
5-(2-phenylquinolin-4-yl)-1,3,4-oxadiazol-2(3H)-one
CID 279631
5-(2-Phenyl-4-quinolyl)-1,3,4-oxadiazole-2-thiol
CID 750578
5-[2-(4-Methylphenyl)quinolin-4-yl]-1,3,4-oxadiazole-2-thiol
CID 2447382
2-(Methoxymethyl)-4-methylquinoline
CID 13028876
2-Methyl-4-(oxolan-2-yl)quinoline
CID 131843435
5-(2-Methylquinolin-4-yl)-1,3,4-oxadiazole-2(3H)-thione
CID 28830547
4-(1,1-Difluoropropoxymethyl)-2-methylquinoline
CID 68081499
4-(1,1-Difluoropropoxymethyl)-2-(trifluoromethyl)quinoline
CID 68084030
4-(1,1-Difluoroethoxymethyl)-2-methylquinoline
CID 90124965

Frequently Asked Questions

What is the IUPAC name of 5-(2-butylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(2-butylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione (CID 3580168) is 5-(2-butylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(2-butylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(2-butylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione is CCCCc1cc(-c2n[nH]c(=S)o2)c2ccccc2n1.
What is the InChIKey of 5-(2-butylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is HNTRHPHSXKKCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c1-2-3-6-10-9-12(14-17-18-15(20)19-14)11-7-4-5-8-13(11)16-10/h4-5,7-9H,2-3,6H2,1H3,(H,18,20).
What are the key properties of 5-(2-butylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione?
5-(2-butylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 285.37 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-butylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 3580168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).