phenyl (E)-3-(3-methoxyphenoxy)-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate

C24H23NO2S — CID 67544057

IUPACphenyl (E)-3-(3-methoxyphenoxy)-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate
SMILESCOc1cccc(O/C=C(C)/C(=N/c2ccc(C)cc2)Sc2ccccc2)c1
InChIInChI=1S/C24H23NO2S/c1-18-12-14-20(15-13-18)25-24(28-23-10-5-4-6-11-23)19(2)17-27-22-9-7-8-21(16-22)26-3/h4-17H,1-3H3/b19-17+,25-24-
InChIKeyMLGZLAWTYNOOPS-JFANGOGJSA-N
MW389.52 g/mol
LogP6.81
Rot. Bonds6

About phenyl (E)-3-(3-methoxyphenoxy)-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate

phenyl (E)-3-(3-methoxyphenoxy)-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate (PubChem CID 67544057) has the molecular formula C24H23NO2S and a molecular weight of 389.52 g/mol. Its IUPAC name is phenyl (E)-3-(3-methoxyphenoxy)-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate.

Molecular Properties

Compound Namephenyl (E)-3-(3-methoxyphenoxy)-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate
PubChem CID67544057
Molecular FormulaC24H23NO2S
Molecular Weight389.52 g/mol
Exact Mass389.14
IUPAC Namephenyl (E)-3-(3-methoxyphenoxy)-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate
SMILESCOc1cccc(O/C=C(C)/C(=N/c2ccc(C)cc2)Sc2ccccc2)c1
InChIInChI=1S/C24H23NO2S/c1-18-12-14-20(15-13-18)25-24(28-23-10-5-4-6-11-23)19(2)17-27-22-9-7-8-21(16-22)26-3/h4-17H,1-3H3/b19-17+,25-24-
InChIKeyMLGZLAWTYNOOPS-JFANGOGJSA-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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Related Compounds

(3-methylphenyl) (E)-3-(4-methoxyphenoxy)-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate
CID 67543672
phenyl (E)-3-(3,4-dimethylphenoxy)-2-methyl-N-phenylprop-2-enimidothioate
CID 67542945
phenyl (E)-N-(4-ethylphenyl)-2-methyl-3-phenoxyprop-2-enimidothioate
CID 59498478
(3-methylphenyl) (E)-3-(2-methoxyphenoxy)-2-methyl-N-phenylprop-2-enimidothioate
CID 67543764
phenyl (E)-3-(4-ethoxyphenoxy)-2-methyl-N-phenylprop-2-enimidothioate
CID 67544152
phenyl (E)-3-(4-methoxyphenoxy)-N-(4-methoxyphenyl)-2-methylprop-2-enimidate
CID 67544048
phenyl 3-(4-methoxyphenoxy)-N-(4-methoxyphenyl)-2-methylprop-2-enimidate
CID 59498400
(3-methoxyphenyl) (E)-3-(2-methoxyphenoxy)-2-methyl-N-phenylprop-2-enimidate
CID 67542380
2-phenylethyl 3-(3-methoxyphenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate
CID 140521459
(2-methoxyphenyl) (E)-2-methyl-3-(4-methylphenoxy)-N-phenylprop-2-enimidate
CID 67544611
phenyl 2-methyl-3-phenylsulfanyl-N-(4-propan-2-ylphenyl)prop-2-enimidothioate
CID 67543984
phenyl 2-[(4-methoxyphenoxy)methylidene]-N-(4-methylphenyl)butanimidate
CID 59498364

Frequently Asked Questions

What is the IUPAC name of phenyl (E)-3-(3-methoxyphenoxy)-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate?
The IUPAC name of phenyl (E)-3-(3-methoxyphenoxy)-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate (CID 67544057) is phenyl (E)-3-(3-methoxyphenoxy)-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate.
What is the SMILES notation for phenyl (E)-3-(3-methoxyphenoxy)-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate?
The canonical SMILES for phenyl (E)-3-(3-methoxyphenoxy)-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate is COc1cccc(O/C=C(C)/C(=N/c2ccc(C)cc2)Sc2ccccc2)c1.
What is the InChIKey of phenyl (E)-3-(3-methoxyphenoxy)-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate?
The InChIKey is MLGZLAWTYNOOPS-JFANGOGJSA-N. The full InChI is InChI=1S/C24H23NO2S/c1-18-12-14-20(15-13-18)25-24(28-23-10-5-4-6-11-23)19(2)17-27-22-9-7-8-21(16-22)26-3/h4-17H,1-3H3/b19-17+,25-24-.
What are the key properties of phenyl (E)-3-(3-methoxyphenoxy)-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate?
phenyl (E)-3-(3-methoxyphenoxy)-2-methyl-N-(4-methylphenyl)prop-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 phenyl (E)-3-(3-methoxyphenoxy)-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate is sourced from PubChem (CID 67544057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).