2-[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide

C20H24N4O4S — CID 6904350

IUPAC2-[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide
SMILESCCNC(=S)N/N=C/c1ccc(OCC(=O)Nc2ccc(OC)cc2)c(OC)c1
InChIInChI=1S/C20H24N4O4S/c1-4-21-20(29)24-22-12-14-5-10-17(18(11-14)27-3)28-13-19(25)23-15-6-8-16(26-2)9-7-15/h5-12H,4,13H2,1-3H3,(H,23,25)(H2,21,24,29)/b22-12+
InChIKeyDIUWKSJNFBJIGK-WSDLNYQXSA-N
MW416.50 g/mol
LogP2.54
Rot. Bonds9

About 2-[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide

2-[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide (PubChem CID 6904350) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is 2-[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide
PubChem CID6904350
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Name2-[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide
SMILESCCNC(=S)N/N=C/c1ccc(OCC(=O)Nc2ccc(OC)cc2)c(OC)c1
InChIInChI=1S/C20H24N4O4S/c1-4-21-20(29)24-22-12-14-5-10-17(18(11-14)27-3)28-13-19(25)23-15-6-8-16(26-2)9-7-15/h5-12H,4,13H2,1-3H3,(H,23,25)(H2,21,24,29)/b22-12+
InChIKeyDIUWKSJNFBJIGK-WSDLNYQXSA-N
XLogP2.54
TPSA93.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide (CID 6904350) is 2-[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide is CCNC(=S)N/N=C/c1ccc(OCC(=O)Nc2ccc(OC)cc2)c(OC)c1.
What is the InChIKey of 2-[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide?
The InChIKey is DIUWKSJNFBJIGK-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-4-21-20(29)24-22-12-14-5-10-17(18(11-14)27-3)28-13-19(25)23-15-6-8-16(26-2)9-7-15/h5-12H,4,13H2,1-3H3,(H,23,25)(H2,21,24,29)/b22-12+.
What are the key properties of 2-[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide?
2-[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide has a molecular weight of 416.50 g/mol, XLogP of 2.54, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 6904350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).