methyl 4-[[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate

C19H21N3O3S — CID 6893176

IUPACmethyl 4-[[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate
SMILESCCNC(=S)N/N=C/c1ccc(OCc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C19H21N3O3S/c1-3-20-19(26)22-21-12-14-6-10-17(11-7-14)25-13-15-4-8-16(9-5-15)18(23)24-2/h4-12H,3,13H2,1-2H3,(H2,20,22,26)/b21-12+
InChIKeyYZMZDYWTFZWINF-CIAFOILYSA-N
MW371.46 g/mol
LogP2.87
Rot. Bonds7

About methyl 4-[[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate

methyl 4-[[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate (PubChem CID 6893176) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is methyl 4-[[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate
PubChem CID6893176
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Namemethyl 4-[[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate
SMILESCCNC(=S)N/N=C/c1ccc(OCc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C19H21N3O3S/c1-3-20-19(26)22-21-12-14-6-10-17(11-7-14)25-13-15-4-8-16(9-5-15)18(23)24-2/h4-12H,3,13H2,1-2H3,(H2,20,22,26)/b21-12+
InChIKeyYZMZDYWTFZWINF-CIAFOILYSA-N
XLogP2.87
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate (CID 6893176) is methyl 4-[[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate is CCNC(=S)N/N=C/c1ccc(OCc2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate?
The InChIKey is YZMZDYWTFZWINF-CIAFOILYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-3-20-19(26)22-21-12-14-6-10-17(11-7-14)25-13-15-4-8-16(9-5-15)18(23)24-2/h4-12H,3,13H2,1-2H3,(H2,20,22,26)/b21-12+.
What are the key properties of methyl 4-[[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate?
methyl 4-[[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate has a molecular weight of 371.46 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 6893176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).