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

C23H30N4O3S — CID 6905825

IUPAC2-[2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCOc1cc(/C=N/NC(=S)NC(C)C)ccc1OCC(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C23H30N4O3S/c1-14(2)25-23(31)27-24-12-18-7-8-19(20(11-18)29-6)30-13-21(28)26-22-16(4)9-15(3)10-17(22)5/h7-12,14H,13H2,1-6H3,(H,26,28)(H2,25,27,31)/b24-12+
InChIKeyBUFNFIBEDSOZAM-WYMPLXKRSA-N
MW442.59 g/mol
LogP3.84
Rot. Bonds8

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

2-[2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 6905825) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID6905825
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Name2-[2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCOc1cc(/C=N/NC(=S)NC(C)C)ccc1OCC(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C23H30N4O3S/c1-14(2)25-23(31)27-24-12-18-7-8-19(20(11-18)29-6)30-13-21(28)26-22-16(4)9-15(3)10-17(22)5/h7-12,14H,13H2,1-6H3,(H,26,28)(H2,25,27,31)/b24-12+
InChIKeyBUFNFIBEDSOZAM-WYMPLXKRSA-N
XLogP3.84
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 53.84
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)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide (CID 6905825) is 2-[2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide is COc1cc(/C=N/NC(=S)NC(C)C)ccc1OCC(=O)Nc1c(C)cc(C)cc1C.
What is the InChIKey of 2-[2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is BUFNFIBEDSOZAM-WYMPLXKRSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-14(2)25-23(31)27-24-12-18-7-8-19(20(11-18)29-6)30-13-21(28)26-22-16(4)9-15(3)10-17(22)5/h7-12,14H,13H2,1-6H3,(H,26,28)(H2,25,27,31)/b24-12+.
What are the key properties of 2-[2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide?
2-[2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 442.59 g/mol, XLogP of 3.84, 8 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)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 6905825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).