phenyl N-(3,4-dimethylphenyl)-2-methyl-3-phenoxyprop-2-enimidothioate

C24H23NOS — CID 67543204

IUPACphenyl N-(3,4-dimethylphenyl)-2-methyl-3-phenoxyprop-2-enimidothioate
SMILESCC(=COc1ccccc1)/C(=N/c1ccc(C)c(C)c1)Sc1ccccc1
InChIInChI=1S/C24H23NOS/c1-18-14-15-21(16-19(18)2)25-24(27-23-12-8-5-9-13-23)20(3)17-26-22-10-6-4-7-11-22/h4-17H,1-3H3/b20-17?,25-24-
InChIKeyXPZPTDGJSCQTAV-URKICXLJSA-N
MW373.52 g/mol
LogP7.11
Rot. Bonds5

About phenyl N-(3,4-dimethylphenyl)-2-methyl-3-phenoxyprop-2-enimidothioate

phenyl N-(3,4-dimethylphenyl)-2-methyl-3-phenoxyprop-2-enimidothioate (PubChem CID 67543204) has the molecular formula C24H23NOS and a molecular weight of 373.52 g/mol. Its IUPAC name is phenyl N-(3,4-dimethylphenyl)-2-methyl-3-phenoxyprop-2-enimidothioate.

Molecular Properties

Compound Namephenyl N-(3,4-dimethylphenyl)-2-methyl-3-phenoxyprop-2-enimidothioate
PubChem CID67543204
Molecular FormulaC24H23NOS
Molecular Weight373.52 g/mol
Exact Mass373.15
IUPAC Namephenyl N-(3,4-dimethylphenyl)-2-methyl-3-phenoxyprop-2-enimidothioate
SMILESCC(=COc1ccccc1)/C(=N/c1ccc(C)c(C)c1)Sc1ccccc1
InChIInChI=1S/C24H23NOS/c1-18-14-15-21(16-19(18)2)25-24(27-23-12-8-5-9-13-23)20(3)17-26-22-10-6-4-7-11-22/h4-17H,1-3H3/b20-17?,25-24-
InChIKeyXPZPTDGJSCQTAV-URKICXLJSA-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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Related Compounds

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
phenyl (E)-3-(3-methoxyphenoxy)-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate
CID 67544057
phenyl (E)-3-(4-ethoxyphenoxy)-2-methyl-N-phenylprop-2-enimidothioate
CID 67544152
(3-methylphenyl) (E)-3-(4-methoxyphenoxy)-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate
CID 67543672
(3-methylphenyl) (E)-3-(2-methoxyphenoxy)-2-methyl-N-phenylprop-2-enimidothioate
CID 67543764
(3,5-dimethylphenyl) (E)-N-(3,4-dimethylphenyl)-3-(4-methoxyphenoxy)-2-methylprop-2-enimidate
CID 67544140
3-(3,4-dimethylphenoxy)-2-methylprop-2-enoic acid
CID 67542435
phenyl 2-methyl-3-phenylsulfanyl-N-(4-propan-2-ylphenyl)prop-2-enimidothioate
CID 67543984
phenyl (E)-2-methyl-3-phenoxy-N-phenylprop-2-enimidate
CID 59498395
(3-ethylphenyl) (E)-N-(3,4-dimethylphenyl)-3-(2-methoxyphenoxy)-2-methylprop-2-enimidate
CID 67545260
phenyl 2-methyl-N-(2-methylphenyl)-3-phenoxyprop-2-enimidate
CID 67544812

Frequently Asked Questions

What is the IUPAC name of phenyl N-(3,4-dimethylphenyl)-2-methyl-3-phenoxyprop-2-enimidothioate?
The IUPAC name of phenyl N-(3,4-dimethylphenyl)-2-methyl-3-phenoxyprop-2-enimidothioate (CID 67543204) is phenyl N-(3,4-dimethylphenyl)-2-methyl-3-phenoxyprop-2-enimidothioate.
What is the SMILES notation for phenyl N-(3,4-dimethylphenyl)-2-methyl-3-phenoxyprop-2-enimidothioate?
The canonical SMILES for phenyl N-(3,4-dimethylphenyl)-2-methyl-3-phenoxyprop-2-enimidothioate is CC(=COc1ccccc1)/C(=N/c1ccc(C)c(C)c1)Sc1ccccc1.
What is the InChIKey of phenyl N-(3,4-dimethylphenyl)-2-methyl-3-phenoxyprop-2-enimidothioate?
The InChIKey is XPZPTDGJSCQTAV-URKICXLJSA-N. The full InChI is InChI=1S/C24H23NOS/c1-18-14-15-21(16-19(18)2)25-24(27-23-12-8-5-9-13-23)20(3)17-26-22-10-6-4-7-11-22/h4-17H,1-3H3/b20-17?,25-24-.
What are the key properties of phenyl N-(3,4-dimethylphenyl)-2-methyl-3-phenoxyprop-2-enimidothioate?
phenyl N-(3,4-dimethylphenyl)-2-methyl-3-phenoxyprop-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 N-(3,4-dimethylphenyl)-2-methyl-3-phenoxyprop-2-enimidothioate is sourced from PubChem (CID 67543204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).