N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide

C26H36N2O3S — CID 4600732

IUPACN-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide
SMILESCc1cc(CSCC(=O)NN=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C)c1O
InChIInChI=1S/C26H36N2O3S/c1-16-9-19(10-17(2)23(16)30)14-32-15-22(29)28-27-13-18-11-20(25(3,4)5)24(31)21(12-18)26(6,7)8/h9-13,30-31H,14-15H2,1-8H3,(H,28,29)
InChIKeyIVDODZROAOUTFE-UHFFFAOYSA-N
MW456.65 g/mol
LogP5.69
Rot. Bonds6

About N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide

N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide (PubChem CID 4600732) has the molecular formula C26H36N2O3S and a molecular weight of 456.65 g/mol. Its IUPAC name is N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide
PubChem CID4600732
Molecular FormulaC26H36N2O3S
Molecular Weight456.65 g/mol
Exact Mass456.24
IUPAC NameN-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide
SMILESCc1cc(CSCC(=O)NN=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C)c1O
InChIInChI=1S/C26H36N2O3S/c1-16-9-19(10-17(2)23(16)30)14-32-15-22(29)28-27-13-18-11-20(25(3,4)5)24(31)21(12-18)26(6,7)8/h9-13,30-31H,14-15H2,1-8H3,(H,28,29)
InChIKeyIVDODZROAOUTFE-UHFFFAOYSA-N
XLogP5.69
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.65
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide (CID 4600732) is N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide is Cc1cc(CSCC(=O)NN=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C)c1O.
What is the InChIKey of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide?
The InChIKey is IVDODZROAOUTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O3S/c1-16-9-19(10-17(2)23(16)30)14-32-15-22(29)28-27-13-18-11-20(25(3,4)5)24(31)21(12-18)26(6,7)8/h9-13,30-31H,14-15H2,1-8H3,(H,28,29).
What are the key properties of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide?
N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide has a molecular weight of 456.65 g/mol, XLogP of 5.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 4600732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).