5-(6,8-dimethyl-2-propan-2-ylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione

C16H17N3OS — CID 82448568

IUPAC5-(6,8-dimethyl-2-propan-2-ylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESCc1cc(C)c2nc(C(C)C)cc(-c3n[nH]c(=S)o3)c2c1
InChIInChI=1S/C16H17N3OS/c1-8(2)13-7-12(15-18-19-16(21)20-15)11-6-9(3)5-10(4)14(11)17-13/h5-8H,1-4H3,(H,19,21)
InChIKeyANVBXVMGUFIKGG-UHFFFAOYSA-N
MW299.40 g/mol
LogP4.69
Rot. Bonds2

About 5-(6,8-dimethyl-2-propan-2-ylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione

5-(6,8-dimethyl-2-propan-2-ylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 82448568) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 5-(6,8-dimethyl-2-propan-2-ylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(6,8-dimethyl-2-propan-2-ylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID82448568
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name5-(6,8-dimethyl-2-propan-2-ylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESCc1cc(C)c2nc(C(C)C)cc(-c3n[nH]c(=S)o3)c2c1
InChIInChI=1S/C16H17N3OS/c1-8(2)13-7-12(15-18-19-16(21)20-15)11-6-9(3)5-10(4)14(11)17-13/h5-8H,1-4H3,(H,19,21)
InChIKeyANVBXVMGUFIKGG-UHFFFAOYSA-N
XLogP4.69
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 54.69
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-(6,8-dimethyl-2-propan-2-ylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(6,8-dimethyl-2-propan-2-ylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione (CID 82448568) is 5-(6,8-dimethyl-2-propan-2-ylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(6,8-dimethyl-2-propan-2-ylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(6,8-dimethyl-2-propan-2-ylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione is Cc1cc(C)c2nc(C(C)C)cc(-c3n[nH]c(=S)o3)c2c1.
What is the InChIKey of 5-(6,8-dimethyl-2-propan-2-ylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is ANVBXVMGUFIKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-8(2)13-7-12(15-18-19-16(21)20-15)11-6-9(3)5-10(4)14(11)17-13/h5-8H,1-4H3,(H,19,21).
What are the key properties of 5-(6,8-dimethyl-2-propan-2-ylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione?
5-(6,8-dimethyl-2-propan-2-ylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 299.40 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,8-dimethyl-2-propan-2-ylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 82448568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).