N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)-2-phenylethanethioamide

C20H21NO2S — CID 152689807

IUPACN-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)-2-phenylethanethioamide
SMILESCc1cccc(C)c1N(C(=S)Cc1ccccc1)C1CCOC1=O
InChIInChI=1S/C20H21NO2S/c1-14-7-6-8-15(2)19(14)21(17-11-12-23-20(17)22)18(24)13-16-9-4-3-5-10-16/h3-10,17H,11-13H2,1-2H3
InChIKeyZPIDIMFEUSANFK-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.00
Rot. Bonds4

About N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)-2-phenylethanethioamide

N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)-2-phenylethanethioamide (PubChem CID 152689807) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)-2-phenylethanethioamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)-2-phenylethanethioamide
PubChem CID152689807
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC NameN-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)-2-phenylethanethioamide
SMILESCc1cccc(C)c1N(C(=S)Cc1ccccc1)C1CCOC1=O
InChIInChI=1S/C20H21NO2S/c1-14-7-6-8-15(2)19(14)21(17-11-12-23-20(17)22)18(24)13-16-9-4-3-5-10-16/h3-10,17H,11-13H2,1-2H3
InChIKeyZPIDIMFEUSANFK-UHFFFAOYSA-N
XLogP4.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,6-Dimethylanilino)oxolan-2-one
CID 12491481
Cga 68099
CID 155009
N-(2,6-dimethylphenyl)-2-fluoro-N-(5-oxooxolan-3-yl)acetamide
CID 20314374
ethyl (2S)-2-[N-(fluoromethyl)-2-phenylanilino]propanoate
CID 141179490
N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)acetamide
CID 12836714
ethyl 2-(N-(5-phenyl-3,4-dihydrodithiol-1-ium-3-yl)anilino)acetate
CID 135049936
[2-(2,6-dimethyl-N-(2-oxooxolan-3-yl)anilino)-2-oxoethyl] acetate
CID 12796014
N-(2,6-dimethylphenyl)-2-ethoxy-N-(2-oxooxolan-3-yl)acetamide
CID 12796019
N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)cyclopropanecarboxamide
CID 12894057
(E)-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)but-2-enamide
CID 13246247
3-(N-methoxymethyl-N-2-methylnaphth-1-ylamino)-gamma-butyrolactone
CID 20150678
N-(2,6-dimethylphenyl)-N-(5-oxooxolan-3-yl)cyclopropanecarboxamide
CID 20150684

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)-2-phenylethanethioamide?
The IUPAC name of N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)-2-phenylethanethioamide (CID 152689807) is N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)-2-phenylethanethioamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)-2-phenylethanethioamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)-2-phenylethanethioamide is Cc1cccc(C)c1N(C(=S)Cc1ccccc1)C1CCOC1=O.
What is the InChIKey of N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)-2-phenylethanethioamide?
The InChIKey is ZPIDIMFEUSANFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2S/c1-14-7-6-8-15(2)19(14)21(17-11-12-23-20(17)22)18(24)13-16-9-4-3-5-10-16/h3-10,17H,11-13H2,1-2H3.
What are the key properties of N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)-2-phenylethanethioamide?
N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)-2-phenylethanethioamide has a molecular weight of 339.46 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)-2-phenylethanethioamide is sourced from PubChem (CID 152689807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).