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

C24H23NO2S — CID 67544152

IUPACphenyl (E)-3-(4-ethoxyphenoxy)-2-methyl-N-phenylprop-2-enimidothioate
SMILESCCOc1ccc(O/C=C(C)/C(=N\c2ccccc2)Sc2ccccc2)cc1
InChIInChI=1S/C24H23NO2S/c1-3-26-21-14-16-22(17-15-21)27-18-19(2)24(25-20-10-6-4-7-11-20)28-23-12-8-5-9-13-23/h4-18H,3H2,1-2H3/b19-18+,25-24+
InChIKeyRVSUWIJOMKZWKC-KEYVSXKFSA-N
MW389.52 g/mol
LogP6.89
Rot. Bonds7

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

phenyl (E)-3-(4-ethoxyphenoxy)-2-methyl-N-phenylprop-2-enimidothioate (PubChem CID 67544152) has the molecular formula C24H23NO2S and a molecular weight of 389.52 g/mol. Its IUPAC name is phenyl (E)-3-(4-ethoxyphenoxy)-2-methyl-N-phenylprop-2-enimidothioate.

Molecular Properties

Compound Namephenyl (E)-3-(4-ethoxyphenoxy)-2-methyl-N-phenylprop-2-enimidothioate
PubChem CID67544152
Molecular FormulaC24H23NO2S
Molecular Weight389.52 g/mol
Exact Mass389.14
IUPAC Namephenyl (E)-3-(4-ethoxyphenoxy)-2-methyl-N-phenylprop-2-enimidothioate
SMILESCCOc1ccc(O/C=C(C)/C(=N\c2ccccc2)Sc2ccccc2)cc1
InChIInChI=1S/C24H23NO2S/c1-3-26-21-14-16-22(17-15-21)27-18-19(2)24(25-20-10-6-4-7-11-20)28-23-12-8-5-9-13-23/h4-18H,3H2,1-2H3/b19-18+,25-24+
InChIKeyRVSUWIJOMKZWKC-KEYVSXKFSA-N
XLogP6.89
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 56.89
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

phenyl (E)-N-(4-ethylphenyl)-2-methyl-3-phenoxyprop-2-enimidothioate
CID 59498478
phenyl N-(3,4-dimethylphenyl)-2-methyl-3-phenoxyprop-2-enimidothioate
CID 67543204
phenyl (E)-2-methyl-3-phenoxy-N-phenylprop-2-enimidate
CID 59498395
(E)-3-(3-ethoxyphenoxy)-2-methylprop-2-enoic acid
CID 59498199
phenyl 2-methyl-3-(4-methylphenoxy)-N-phenylprop-2-enimidate
CID 59498296
phenyl 2-methyl-3-phenylsulfanyl-N-(4-propan-2-ylphenyl)prop-2-enimidothioate
CID 67543984
phenyl (E)-3-(4-chlorophenoxy)-2-methyl-N-phenylprop-2-enimidate
CID 67544941
phenyl N-phenyl-2-(phenylsulfanylmethylidene)hexanimidothioate
CID 67542990
1-(4-ethoxyphenyl)-N-phenylmethanimine
CID 555222
phenyl N-phenyl-2,3-bis(phenylsulfanyl)prop-2-enimidothioate
CID 67543051
phenyl 3-(4-methoxyphenoxy)-N-(4-methoxyphenyl)-2-methylprop-2-enimidate
CID 59498400
N-[3-chloro-3-(4-ethoxyphenyl)-2-phenylprop-2-enylidene]hydroxylamine
CID 88828388

Frequently Asked Questions

What is the IUPAC name of phenyl (E)-3-(4-ethoxyphenoxy)-2-methyl-N-phenylprop-2-enimidothioate?
The IUPAC name of phenyl (E)-3-(4-ethoxyphenoxy)-2-methyl-N-phenylprop-2-enimidothioate (CID 67544152) is phenyl (E)-3-(4-ethoxyphenoxy)-2-methyl-N-phenylprop-2-enimidothioate.
What is the SMILES notation for phenyl (E)-3-(4-ethoxyphenoxy)-2-methyl-N-phenylprop-2-enimidothioate?
The canonical SMILES for phenyl (E)-3-(4-ethoxyphenoxy)-2-methyl-N-phenylprop-2-enimidothioate is CCOc1ccc(O/C=C(C)/C(=N\c2ccccc2)Sc2ccccc2)cc1.
What is the InChIKey of phenyl (E)-3-(4-ethoxyphenoxy)-2-methyl-N-phenylprop-2-enimidothioate?
The InChIKey is RVSUWIJOMKZWKC-KEYVSXKFSA-N. The full InChI is InChI=1S/C24H23NO2S/c1-3-26-21-14-16-22(17-15-21)27-18-19(2)24(25-20-10-6-4-7-11-20)28-23-12-8-5-9-13-23/h4-18H,3H2,1-2H3/b19-18+,25-24+.
What are the key properties of phenyl (E)-3-(4-ethoxyphenoxy)-2-methyl-N-phenylprop-2-enimidothioate?
phenyl (E)-3-(4-ethoxyphenoxy)-2-methyl-N-phenylprop-2-enimidothioate has a molecular weight of 389.52 g/mol, XLogP of 6.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (E)-3-(4-ethoxyphenoxy)-2-methyl-N-phenylprop-2-enimidothioate is sourced from PubChem (CID 67544152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).