2-[2-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(2,4,6-trimethylphenyl)acetamide

C24H30N2O3S — CID 1294802

IUPAC2-[2-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCCOc1cc(C(=S)N2CCCC2)ccc1OCC(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C24H30N2O3S/c1-5-28-21-14-19(24(30)26-10-6-7-11-26)8-9-20(21)29-15-22(27)25-23-17(3)12-16(2)13-18(23)4/h8-9,12-14H,5-7,10-11,15H2,1-4H3,(H,25,27)
InChIKeyYBSFBOZIDDDLQC-UHFFFAOYSA-N
MW426.58 g/mol
LogP4.80
Rot. Bonds7

About 2-[2-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(2,4,6-trimethylphenyl)acetamide

2-[2-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 1294802) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is 2-[2-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID1294802
Molecular FormulaC24H30N2O3S
Molecular Weight426.58 g/mol
Exact Mass426.20
IUPAC Name2-[2-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCCOc1cc(C(=S)N2CCCC2)ccc1OCC(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C24H30N2O3S/c1-5-28-21-14-19(24(30)26-10-6-7-11-26)8-9-20(21)29-15-22(27)25-23-17(3)12-16(2)13-18(23)4/h8-9,12-14H,5-7,10-11,15H2,1-4H3,(H,25,27)
InChIKeyYBSFBOZIDDDLQC-UHFFFAOYSA-N
XLogP4.80
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 54.80
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 2-[2-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[2-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(2,4,6-trimethylphenyl)acetamide (CID 1294802) is 2-[2-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[2-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[2-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(2,4,6-trimethylphenyl)acetamide is CCOc1cc(C(=S)N2CCCC2)ccc1OCC(=O)Nc1c(C)cc(C)cc1C.
What is the InChIKey of 2-[2-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is YBSFBOZIDDDLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3S/c1-5-28-21-14-19(24(30)26-10-6-7-11-26)8-9-20(21)29-15-22(27)25-23-17(3)12-16(2)13-18(23)4/h8-9,12-14H,5-7,10-11,15H2,1-4H3,(H,25,27).
What are the key properties of 2-[2-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(2,4,6-trimethylphenyl)acetamide?
2-[2-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 426.58 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 1294802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).