5-[3-methyl-2-(4-methylphenyl)quinolin-4-yl]-3H-1,3,4-oxadiazole-2-thione

C19H15N3OS — CID 139234730

IUPAC5-[3-methyl-2-(4-methylphenyl)quinolin-4-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1ccc(-c2nc3ccccc3c(-c3n[nH]c(=S)o3)c2C)cc1
InChIInChI=1S/C19H15N3OS/c1-11-7-9-13(10-8-11)17-12(2)16(18-21-22-19(24)23-18)14-5-3-4-6-15(14)20-17/h3-10H,1-2H3,(H,22,24)
InChIKeyIVCRVXZRNFJWBH-UHFFFAOYSA-N
MW333.42 g/mol
LogP5.23
Rot. Bonds2

About 5-[3-methyl-2-(4-methylphenyl)quinolin-4-yl]-3H-1,3,4-oxadiazole-2-thione

5-[3-methyl-2-(4-methylphenyl)quinolin-4-yl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 139234730) has the molecular formula C19H15N3OS and a molecular weight of 333.42 g/mol. Its IUPAC name is 5-[3-methyl-2-(4-methylphenyl)quinolin-4-yl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[3-methyl-2-(4-methylphenyl)quinolin-4-yl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID139234730
Molecular FormulaC19H15N3OS
Molecular Weight333.42 g/mol
Exact Mass333.09
IUPAC Name5-[3-methyl-2-(4-methylphenyl)quinolin-4-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1ccc(-c2nc3ccccc3c(-c3n[nH]c(=S)o3)c2C)cc1
InChIInChI=1S/C19H15N3OS/c1-11-7-9-13(10-8-11)17-12(2)16(18-21-22-19(24)23-18)14-5-3-4-6-15(14)20-17/h3-10H,1-2H3,(H,22,24)
InChIKeyIVCRVXZRNFJWBH-UHFFFAOYSA-N
XLogP5.23
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.42
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-2-(4-methylphenyl)quinolin-4-yl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[3-methyl-2-(4-methylphenyl)quinolin-4-yl]-3H-1,3,4-oxadiazole-2-thione (CID 139234730) is 5-[3-methyl-2-(4-methylphenyl)quinolin-4-yl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[3-methyl-2-(4-methylphenyl)quinolin-4-yl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[3-methyl-2-(4-methylphenyl)quinolin-4-yl]-3H-1,3,4-oxadiazole-2-thione is Cc1ccc(-c2nc3ccccc3c(-c3n[nH]c(=S)o3)c2C)cc1.
What is the InChIKey of 5-[3-methyl-2-(4-methylphenyl)quinolin-4-yl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is IVCRVXZRNFJWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3OS/c1-11-7-9-13(10-8-11)17-12(2)16(18-21-22-19(24)23-18)14-5-3-4-6-15(14)20-17/h3-10H,1-2H3,(H,22,24).
What are the key properties of 5-[3-methyl-2-(4-methylphenyl)quinolin-4-yl]-3H-1,3,4-oxadiazole-2-thione?
5-[3-methyl-2-(4-methylphenyl)quinolin-4-yl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 333.42 g/mol, XLogP of 5.23, 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-(4-methylphenyl)quinolin-4-yl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 139234730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).