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

C21H20N4O2S — CID 15945225

IUPACN,N-dimethylformamide;5-[2-(4-methylphenyl)quinolin-4-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCN(C)C=O.Cc1ccc(-c2cc(-c3n[nH]c(=S)o3)c3ccccc3n2)cc1
InChIInChI=1S/C18H13N3OS.C3H7NO/c1-11-6-8-12(9-7-11)16-10-14(17-20-21-18(23)22-17)13-4-2-3-5-15(13)19-16;1-4(2)3-5/h2-10H,1H3,(H,21,23);3H,1-2H3
InChIKeySVRIIIKECQXPAF-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.63
Rot. Bonds3

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

N,N-dimethylformamide;5-[2-(4-methylphenyl)quinolin-4-yl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 15945225) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is N,N-dimethylformamide;5-[2-(4-methylphenyl)quinolin-4-yl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound NameN,N-dimethylformamide;5-[2-(4-methylphenyl)quinolin-4-yl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID15945225
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC NameN,N-dimethylformamide;5-[2-(4-methylphenyl)quinolin-4-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCN(C)C=O.Cc1ccc(-c2cc(-c3n[nH]c(=S)o3)c3ccccc3n2)cc1
InChIInChI=1S/C18H13N3OS.C3H7NO/c1-11-6-8-12(9-7-11)16-10-14(17-20-21-18(23)22-17)13-4-2-3-5-15(13)19-16;1-4(2)3-5/h2-10H,1H3,(H,21,23);3H,1-2H3
InChIKeySVRIIIKECQXPAF-UHFFFAOYSA-N
XLogP4.63
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethylformamide;5-[2-(4-methylphenyl)quinolin-4-yl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of N,N-dimethylformamide;5-[2-(4-methylphenyl)quinolin-4-yl]-3H-1,3,4-oxadiazole-2-thione (CID 15945225) is N,N-dimethylformamide;5-[2-(4-methylphenyl)quinolin-4-yl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for N,N-dimethylformamide;5-[2-(4-methylphenyl)quinolin-4-yl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for N,N-dimethylformamide;5-[2-(4-methylphenyl)quinolin-4-yl]-3H-1,3,4-oxadiazole-2-thione is CN(C)C=O.Cc1ccc(-c2cc(-c3n[nH]c(=S)o3)c3ccccc3n2)cc1.
What is the InChIKey of N,N-dimethylformamide;5-[2-(4-methylphenyl)quinolin-4-yl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is SVRIIIKECQXPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3OS.C3H7NO/c1-11-6-8-12(9-7-11)16-10-14(17-20-21-18(23)22-17)13-4-2-3-5-15(13)19-16;1-4(2)3-5/h2-10H,1H3,(H,21,23);3H,1-2H3.
What are the key properties of N,N-dimethylformamide;5-[2-(4-methylphenyl)quinolin-4-yl]-3H-1,3,4-oxadiazole-2-thione?
N,N-dimethylformamide;5-[2-(4-methylphenyl)quinolin-4-yl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 392.48 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylformamide;5-[2-(4-methylphenyl)quinolin-4-yl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 15945225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).