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

C18H13N3OS — CID 139234729

IUPAC5-(3-methyl-2-phenylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESCc1c(-c2ccccc2)nc2ccccc2c1-c1n[nH]c(=S)o1
InChIInChI=1S/C18H13N3OS/c1-11-15(17-20-21-18(23)22-17)13-9-5-6-10-14(13)19-16(11)12-7-3-2-4-8-12/h2-10H,1H3,(H,21,23)
InChIKeyWNQJTLIGBBNUFW-UHFFFAOYSA-N
MW319.39 g/mol
LogP4.92
Rot. Bonds2

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

5-(3-methyl-2-phenylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 139234729) has the molecular formula C18H13N3OS and a molecular weight of 319.39 g/mol. Its IUPAC name is 5-(3-methyl-2-phenylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(3-methyl-2-phenylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID139234729
Molecular FormulaC18H13N3OS
Molecular Weight319.39 g/mol
Exact Mass319.08
IUPAC Name5-(3-methyl-2-phenylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESCc1c(-c2ccccc2)nc2ccccc2c1-c1n[nH]c(=S)o1
InChIInChI=1S/C18H13N3OS/c1-11-15(17-20-21-18(23)22-17)13-9-5-6-10-14(13)19-16(11)12-7-3-2-4-8-12/h2-10H,1H3,(H,21,23)
InChIKeyWNQJTLIGBBNUFW-UHFFFAOYSA-N
XLogP4.92
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 54.92
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
3-[(N-methylanilino)methyl]-5-quinolin-2-yl-1,3,4-oxadiazole-2-thione
CID 71575362
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
5-(2-Methylquinolin-4-yl)-1,3,4-oxadiazole-2(3H)-thione
CID 28830547
O-(2,2,2-trifluoroethyl) acridine-9-carbothioate
CID 18006795
8-Fluoro-4-[(2-fluorophenyl)methoxymethyl]-2-methylquinoline
CID 172633638
4-[(2,4-Difluorophenyl)methoxymethyl]-8-fluoro-2-methylquinoline
CID 172633644

Frequently Asked Questions

What is the IUPAC name of 5-(3-methyl-2-phenylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(3-methyl-2-phenylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione (CID 139234729) is 5-(3-methyl-2-phenylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(3-methyl-2-phenylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(3-methyl-2-phenylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione is Cc1c(-c2ccccc2)nc2ccccc2c1-c1n[nH]c(=S)o1.
What is the InChIKey of 5-(3-methyl-2-phenylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is WNQJTLIGBBNUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3OS/c1-11-15(17-20-21-18(23)22-17)13-9-5-6-10-14(13)19-16(11)12-7-3-2-4-8-12/h2-10H,1H3,(H,21,23).
What are the key properties of 5-(3-methyl-2-phenylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione?
5-(3-methyl-2-phenylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 319.39 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-2-phenylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 139234729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).