[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate

C23H21N3O3S — CID 5165136

IUPAC[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(C=NNC(=S)Nc3ccccc3)cc2)cc1
InChIInChI=1S/C23H21N3O3S/c1-2-28-20-14-10-18(11-15-20)22(27)29-21-12-8-17(9-13-21)16-24-26-23(30)25-19-6-4-3-5-7-19/h3-16H,2H2,1H3,(H2,25,26,30)
InChIKeyOEPOOGPPFZCVBC-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.62
Rot. Bonds7

About [4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate

[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate (PubChem CID 5165136) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is [4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
PubChem CID5165136
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(C=NNC(=S)Nc3ccccc3)cc2)cc1
InChIInChI=1S/C23H21N3O3S/c1-2-28-20-14-10-18(11-15-20)22(27)29-21-12-8-17(9-13-21)16-24-26-23(30)25-19-6-4-3-5-7-19/h3-16H,2H2,1H3,(H2,25,26,30)
InChIKeyOEPOOGPPFZCVBC-UHFFFAOYSA-N
XLogP4.62
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.62
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3848106
[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-tert-butylbenzoate
CID 3128400
[4-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 6241876
[4-bromo-2-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 3300833
[4-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 3742555
[4-[[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5007447
[2-methoxy-4-[[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3748826
[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
CID 1117179
1-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 5332459
[4-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3583709
[4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3857107
1-[(E)-(4-ethylphenyl)methylideneamino]-3-phenylthiourea
CID 7264044

Frequently Asked Questions

What is the IUPAC name of [4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate?
The IUPAC name of [4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate (CID 5165136) is [4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate.
What is the SMILES notation for [4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate?
The canonical SMILES for [4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc(C=NNC(=S)Nc3ccccc3)cc2)cc1.
What is the InChIKey of [4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate?
The InChIKey is OEPOOGPPFZCVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-2-28-20-14-10-18(11-15-20)22(27)29-21-12-8-17(9-13-21)16-24-26-23(30)25-19-6-4-3-5-7-19/h3-16H,2H2,1H3,(H2,25,26,30).
What are the key properties of [4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate?
[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate has a molecular weight of 419.51 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate is sourced from PubChem (CID 5165136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).