(3-methylphenyl) (E)-3-(2-methoxyphenoxy)-2-methyl-N-phenylprop-2-enimidothioate

C24H23NO2S — CID 67543764

IUPAC(3-methylphenyl) (E)-3-(2-methoxyphenoxy)-2-methyl-N-phenylprop-2-enimidothioate
SMILESCOc1ccccc1O/C=C(C)/C(=N\c1ccccc1)Sc1cccc(C)c1
InChIInChI=1S/C24H23NO2S/c1-18-10-9-13-21(16-18)28-24(25-20-11-5-4-6-12-20)19(2)17-27-23-15-8-7-14-22(23)26-3/h4-17H,1-3H3/b19-17+,25-24+
InChIKeyAFRZODUGIAMLQO-AIHZIKAQSA-N
MW389.52 g/mol
LogP6.81
Rot. Bonds6

About (3-methylphenyl) (E)-3-(2-methoxyphenoxy)-2-methyl-N-phenylprop-2-enimidothioate

(3-methylphenyl) (E)-3-(2-methoxyphenoxy)-2-methyl-N-phenylprop-2-enimidothioate (PubChem CID 67543764) has the molecular formula C24H23NO2S and a molecular weight of 389.52 g/mol. Its IUPAC name is (3-methylphenyl) (E)-3-(2-methoxyphenoxy)-2-methyl-N-phenylprop-2-enimidothioate.

Molecular Properties

Compound Name(3-methylphenyl) (E)-3-(2-methoxyphenoxy)-2-methyl-N-phenylprop-2-enimidothioate
PubChem CID67543764
Molecular FormulaC24H23NO2S
Molecular Weight389.52 g/mol
Exact Mass389.14
IUPAC Name(3-methylphenyl) (E)-3-(2-methoxyphenoxy)-2-methyl-N-phenylprop-2-enimidothioate
SMILESCOc1ccccc1O/C=C(C)/C(=N\c1ccccc1)Sc1cccc(C)c1
InChIInChI=1S/C24H23NO2S/c1-18-10-9-13-21(16-18)28-24(25-20-11-5-4-6-12-20)19(2)17-27-23-15-8-7-14-22(23)26-3/h4-17H,1-3H3/b19-17+,25-24+
InChIKeyAFRZODUGIAMLQO-AIHZIKAQSA-N
XLogP6.81
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3-methylphenyl) (E)-3-(2-methoxyphenoxy)-2-methyl-N-phenylprop-2-enimidothioate?
The IUPAC name of (3-methylphenyl) (E)-3-(2-methoxyphenoxy)-2-methyl-N-phenylprop-2-enimidothioate (CID 67543764) is (3-methylphenyl) (E)-3-(2-methoxyphenoxy)-2-methyl-N-phenylprop-2-enimidothioate.
What is the SMILES notation for (3-methylphenyl) (E)-3-(2-methoxyphenoxy)-2-methyl-N-phenylprop-2-enimidothioate?
The canonical SMILES for (3-methylphenyl) (E)-3-(2-methoxyphenoxy)-2-methyl-N-phenylprop-2-enimidothioate is COc1ccccc1O/C=C(C)/C(=N\c1ccccc1)Sc1cccc(C)c1.
What is the InChIKey of (3-methylphenyl) (E)-3-(2-methoxyphenoxy)-2-methyl-N-phenylprop-2-enimidothioate?
The InChIKey is AFRZODUGIAMLQO-AIHZIKAQSA-N. The full InChI is InChI=1S/C24H23NO2S/c1-18-10-9-13-21(16-18)28-24(25-20-11-5-4-6-12-20)19(2)17-27-23-15-8-7-14-22(23)26-3/h4-17H,1-3H3/b19-17+,25-24+.
What are the key properties of (3-methylphenyl) (E)-3-(2-methoxyphenoxy)-2-methyl-N-phenylprop-2-enimidothioate?
(3-methylphenyl) (E)-3-(2-methoxyphenoxy)-2-methyl-N-phenylprop-2-enimidothioate has a molecular weight of 389.52 g/mol, XLogP of 6.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) (E)-3-(2-methoxyphenoxy)-2-methyl-N-phenylprop-2-enimidothioate is sourced from PubChem (CID 67543764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).