[2-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate

C21H25N3O4S — CID 3346700

IUPAC[2-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
SMILESCCNC(=S)NN=Cc1ccc(OC(=O)c2ccc(OCC)cc2)c(OCC)c1
InChIInChI=1S/C21H25N3O4S/c1-4-22-21(29)24-23-14-15-7-12-18(19(13-15)27-6-3)28-20(25)16-8-10-17(11-9-16)26-5-2/h7-14H,4-6H2,1-3H3,(H2,22,24,29)
InChIKeyISWDYHFLWYIVDT-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.52
Rot. Bonds9

About [2-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate

[2-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate (PubChem CID 3346700) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is [2-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
PubChem CID3346700
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name[2-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
SMILESCCNC(=S)NN=Cc1ccc(OC(=O)c2ccc(OCC)cc2)c(OCC)c1
InChIInChI=1S/C21H25N3O4S/c1-4-22-21(29)24-23-14-15-7-12-18(19(13-15)27-6-3)28-20(25)16-8-10-17(11-9-16)26-5-2/h7-14H,4-6H2,1-3H3,(H2,22,24,29)
InChIKeyISWDYHFLWYIVDT-UHFFFAOYSA-N
XLogP3.52
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-ethoxy-4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5044572
[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
CID 3777566
[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
CID 3865239
[2-ethoxy-4-[[[2-(4-ethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 4179543
[4-[(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
CID 4091558
[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzoate
CID 1002001
[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
CID 6007667
[2-ethoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6028058
[2-ethoxy-4-[[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 4984343
[2-ethoxy-4-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6073325
[4-[(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 3,5-dimethoxybenzoate
CID 3968438
[2-ethoxy-4-[(Z)-[(4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 6114040

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate?
The IUPAC name of [2-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate (CID 3346700) is [2-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate.
What is the SMILES notation for [2-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate?
The canonical SMILES for [2-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate is CCNC(=S)NN=Cc1ccc(OC(=O)c2ccc(OCC)cc2)c(OCC)c1.
What is the InChIKey of [2-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate?
The InChIKey is ISWDYHFLWYIVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-4-22-21(29)24-23-14-15-7-12-18(19(13-15)27-6-3)28-20(25)16-8-10-17(11-9-16)26-5-2/h7-14H,4-6H2,1-3H3,(H2,22,24,29).
What are the key properties of [2-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate?
[2-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate has a molecular weight of 415.52 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate is sourced from PubChem (CID 3346700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).