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

C12H9N3OS — CID 28830547

IUPAC5-(2-methylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESCc1cc(-c2n[nH]c(=S)o2)c2ccccc2n1
InChIInChI=1S/C12H9N3OS/c1-7-6-9(11-14-15-12(17)16-11)8-4-2-3-5-10(8)13-7/h2-6H,1H3,(H,15,17)
InChIKeySFEVHWNSYMTSQZ-UHFFFAOYSA-N
MW243.29 g/mol
LogP3.26
Rot. Bonds1

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

5-(2-methylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 28830547) has the molecular formula C12H9N3OS and a molecular weight of 243.29 g/mol. Its IUPAC name is 5-(2-methylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(2-methylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID28830547
Molecular FormulaC12H9N3OS
Molecular Weight243.29 g/mol
Exact Mass243.05
IUPAC Name5-(2-methylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESCc1cc(-c2n[nH]c(=S)o2)c2ccccc2n1
InChIInChI=1S/C12H9N3OS/c1-7-6-9(11-14-15-12(17)16-11)8-4-2-3-5-10(8)13-7/h2-6H,1H3,(H,15,17)
InChIKeySFEVHWNSYMTSQZ-UHFFFAOYSA-N
XLogP3.26
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 53.26
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-butylquinolin-4-yl)-1,3,4-oxadiazole-2(3H)-thione
CID 3580168
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
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-methylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(2-methylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione (CID 28830547) is 5-(2-methylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(2-methylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(2-methylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione is Cc1cc(-c2n[nH]c(=S)o2)c2ccccc2n1.
What is the InChIKey of 5-(2-methylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is SFEVHWNSYMTSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3OS/c1-7-6-9(11-14-15-12(17)16-11)8-4-2-3-5-10(8)13-7/h2-6H,1H3,(H,15,17).
What are the key properties of 5-(2-methylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione?
5-(2-methylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 243.29 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 28830547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).