2-[2-methoxy-4-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide

C21H26N4O3S — CID 6906058

IUPAC2-[2-methoxy-4-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCNC(=S)N/N=C/c1ccc(OCC(=O)Nc2c(C)cc(C)cc2C)c(OC)c1
InChIInChI=1S/C21H26N4O3S/c1-13-8-14(2)20(15(3)9-13)24-19(26)12-28-17-7-6-16(10-18(17)27-5)11-23-25-21(29)22-4/h6-11H,12H2,1-5H3,(H,24,26)(H2,22,25,29)/b23-11+
InChIKeyAXKQWFRIRIQUJN-FOKLQQMPSA-N
MW414.53 g/mol
LogP3.07
Rot. Bonds7

About 2-[2-methoxy-4-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide

2-[2-methoxy-4-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 6906058) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-methoxy-4-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID6906058
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name2-[2-methoxy-4-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCNC(=S)N/N=C/c1ccc(OCC(=O)Nc2c(C)cc(C)cc2C)c(OC)c1
InChIInChI=1S/C21H26N4O3S/c1-13-8-14(2)20(15(3)9-13)24-19(26)12-28-17-7-6-16(10-18(17)27-5)11-23-25-21(29)22-4/h6-11H,12H2,1-5H3,(H,24,26)(H2,22,25,29)/b23-11+
InChIKeyAXKQWFRIRIQUJN-FOKLQQMPSA-N
XLogP3.07
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[2-methoxy-4-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide (CID 6906058) is 2-[2-methoxy-4-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[2-methoxy-4-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[2-methoxy-4-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide is CNC(=S)N/N=C/c1ccc(OCC(=O)Nc2c(C)cc(C)cc2C)c(OC)c1.
What is the InChIKey of 2-[2-methoxy-4-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is AXKQWFRIRIQUJN-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-13-8-14(2)20(15(3)9-13)24-19(26)12-28-17-7-6-16(10-18(17)27-5)11-23-25-21(29)22-4/h6-11H,12H2,1-5H3,(H,24,26)(H2,22,25,29)/b23-11+.
What are the key properties of 2-[2-methoxy-4-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide?
2-[2-methoxy-4-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 414.53 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 6906058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).