phenyl (E)-3-(3,4-dimethylphenoxy)-2-methyl-N-phenylprop-2-enimidothioate

C24H23NOS — CID 67542945

IUPACphenyl (E)-3-(3,4-dimethylphenoxy)-2-methyl-N-phenylprop-2-enimidothioate
SMILESCC(=C\Oc1ccc(C)c(C)c1)/C(=N\c1ccccc1)Sc1ccccc1
InChIInChI=1S/C24H23NOS/c1-18-14-15-22(16-19(18)2)26-17-20(3)24(25-21-10-6-4-7-11-21)27-23-12-8-5-9-13-23/h4-17H,1-3H3/b20-17+,25-24+
InChIKeyNHOLESFVLAYFAI-VPBPTXNESA-N
MW373.52 g/mol
LogP7.11
Rot. Bonds5

About phenyl (E)-3-(3,4-dimethylphenoxy)-2-methyl-N-phenylprop-2-enimidothioate

phenyl (E)-3-(3,4-dimethylphenoxy)-2-methyl-N-phenylprop-2-enimidothioate (PubChem CID 67542945) has the molecular formula C24H23NOS and a molecular weight of 373.52 g/mol. Its IUPAC name is phenyl (E)-3-(3,4-dimethylphenoxy)-2-methyl-N-phenylprop-2-enimidothioate.

Molecular Properties

Compound Namephenyl (E)-3-(3,4-dimethylphenoxy)-2-methyl-N-phenylprop-2-enimidothioate
PubChem CID67542945
Molecular FormulaC24H23NOS
Molecular Weight373.52 g/mol
Exact Mass373.15
IUPAC Namephenyl (E)-3-(3,4-dimethylphenoxy)-2-methyl-N-phenylprop-2-enimidothioate
SMILESCC(=C\Oc1ccc(C)c(C)c1)/C(=N\c1ccccc1)Sc1ccccc1
InChIInChI=1S/C24H23NOS/c1-18-14-15-22(16-19(18)2)26-17-20(3)24(25-21-10-6-4-7-11-21)27-23-12-8-5-9-13-23/h4-17H,1-3H3/b20-17+,25-24+
InChIKeyNHOLESFVLAYFAI-VPBPTXNESA-N
XLogP7.11
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.52
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl (E)-3-(3,4-dimethylphenoxy)-2-methyl-N-phenylprop-2-enimidothioate?
The IUPAC name of phenyl (E)-3-(3,4-dimethylphenoxy)-2-methyl-N-phenylprop-2-enimidothioate (CID 67542945) is phenyl (E)-3-(3,4-dimethylphenoxy)-2-methyl-N-phenylprop-2-enimidothioate.
What is the SMILES notation for phenyl (E)-3-(3,4-dimethylphenoxy)-2-methyl-N-phenylprop-2-enimidothioate?
The canonical SMILES for phenyl (E)-3-(3,4-dimethylphenoxy)-2-methyl-N-phenylprop-2-enimidothioate is CC(=C\Oc1ccc(C)c(C)c1)/C(=N\c1ccccc1)Sc1ccccc1.
What is the InChIKey of phenyl (E)-3-(3,4-dimethylphenoxy)-2-methyl-N-phenylprop-2-enimidothioate?
The InChIKey is NHOLESFVLAYFAI-VPBPTXNESA-N. The full InChI is InChI=1S/C24H23NOS/c1-18-14-15-22(16-19(18)2)26-17-20(3)24(25-21-10-6-4-7-11-21)27-23-12-8-5-9-13-23/h4-17H,1-3H3/b20-17+,25-24+.
What are the key properties of phenyl (E)-3-(3,4-dimethylphenoxy)-2-methyl-N-phenylprop-2-enimidothioate?
phenyl (E)-3-(3,4-dimethylphenoxy)-2-methyl-N-phenylprop-2-enimidothioate has a molecular weight of 373.52 g/mol, XLogP of 7.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (E)-3-(3,4-dimethylphenoxy)-2-methyl-N-phenylprop-2-enimidothioate is sourced from PubChem (CID 67542945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).