2-[4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide

C26H28N4O4S — CID 6906637

IUPAC2-[4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)COc2ccc(/C=N/NC(=S)Nc3c(C)cccc3C)cc2OC)cc1
InChIInChI=1S/C26H28N4O4S/c1-17-6-5-7-18(2)25(17)29-26(35)30-27-15-19-8-13-22(23(14-19)33-4)34-16-24(31)28-20-9-11-21(32-3)12-10-20/h5-15H,16H2,1-4H3,(H,28,31)(H2,29,30,35)/b27-15+
InChIKeyBTIAECAEKZVLLS-JFLMPSFJSA-N
MW492.60 g/mol
LogP4.66
Rot. Bonds9

About 2-[4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide

2-[4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide (PubChem CID 6906637) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is 2-[4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide
PubChem CID6906637
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC Name2-[4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)COc2ccc(/C=N/NC(=S)Nc3c(C)cccc3C)cc2OC)cc1
InChIInChI=1S/C26H28N4O4S/c1-17-6-5-7-18(2)25(17)29-26(35)30-27-15-19-8-13-22(23(14-19)33-4)34-16-24(31)28-20-9-11-21(32-3)12-10-20/h5-15H,16H2,1-4H3,(H,28,31)(H2,29,30,35)/b27-15+
InChIKeyBTIAECAEKZVLLS-JFLMPSFJSA-N
XLogP4.66
TPSA93.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.66
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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Related Compounds

2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide
CID 168534931
2-[2-methoxy-4-[(Z)-[(4-methoxyphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetamide
CID 7933988
N-(2,6-dimethylphenyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 126271133
N'-[(Z)-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126267664
N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126264596
N-(2,6-dimethylphenyl)-N'-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126277139
4-methoxy-N-[(E)-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126015220
N-butyl-N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 126166285
2-[2-methoxy-4-[(Z)-[(3-methoxyphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetamide
CID 7965917
1-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 7934080
N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-phenylethyl)oxamide
CID 126177103
1-(4-methoxyphenyl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 3403328

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide (CID 6906637) is 2-[4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)COc2ccc(/C=N/NC(=S)Nc3c(C)cccc3C)cc2OC)cc1.
What is the InChIKey of 2-[4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide?
The InChIKey is BTIAECAEKZVLLS-JFLMPSFJSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-17-6-5-7-18(2)25(17)29-26(35)30-27-15-19-8-13-22(23(14-19)33-4)34-16-24(31)28-20-9-11-21(32-3)12-10-20/h5-15H,16H2,1-4H3,(H,28,31)(H2,29,30,35)/b27-15+.
What are the key properties of 2-[4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide?
2-[4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide has a molecular weight of 492.60 g/mol, XLogP of 4.66, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 6906637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).