(4Z)-4-(4-ethoxyphenyl)-4-(2-phenylethylcarbamothioylhydrazinylidene)butanoic acid

C21H25N3O3S — CID 6078113

IUPAC(4Z)-4-(4-ethoxyphenyl)-4-(2-phenylethylcarbamothioylhydrazinylidene)butanoic acid
SMILESCCOc1ccc(/C(CCC(=O)O)=N\NC(=S)NCCc2ccccc2)cc1
InChIInChI=1S/C21H25N3O3S/c1-2-27-18-10-8-17(9-11-18)19(12-13-20(25)26)23-24-21(28)22-15-14-16-6-4-3-5-7-16/h3-11H,2,12-15H2,1H3,(H,25,26)(H2,22,24,28)/b23-19-
InChIKeyNUSITGHYTMUYAW-NMWGTECJSA-N
MW399.52 g/mol
LogP3.36
Rot. Bonds10

About (4Z)-4-(4-ethoxyphenyl)-4-(2-phenylethylcarbamothioylhydrazinylidene)butanoic acid

(4Z)-4-(4-ethoxyphenyl)-4-(2-phenylethylcarbamothioylhydrazinylidene)butanoic acid (PubChem CID 6078113) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is (4Z)-4-(4-ethoxyphenyl)-4-(2-phenylethylcarbamothioylhydrazinylidene)butanoic acid.

Molecular Properties

Compound Name(4Z)-4-(4-ethoxyphenyl)-4-(2-phenylethylcarbamothioylhydrazinylidene)butanoic acid
PubChem CID6078113
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name(4Z)-4-(4-ethoxyphenyl)-4-(2-phenylethylcarbamothioylhydrazinylidene)butanoic acid
SMILESCCOc1ccc(/C(CCC(=O)O)=N\NC(=S)NCCc2ccccc2)cc1
InChIInChI=1S/C21H25N3O3S/c1-2-27-18-10-8-17(9-11-18)19(12-13-20(25)26)23-24-21(28)22-15-14-16-6-4-3-5-7-16/h3-11H,2,12-15H2,1H3,(H,25,26)(H2,22,24,28)/b23-19-
InChIKeyNUSITGHYTMUYAW-NMWGTECJSA-N
XLogP3.36
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

N-[2-(4-ethoxyphenyl)ethyl]benzamide
CID 110788107
4-ethoxy-N-(1-phenylpentylideneamino)benzamide
CID 5197608
2-[(4-ethoxybenzoyl)-(2-phenylethyl)amino]acetic acid
CID 119347170
4-(2-ethoxyethoxy)-N-(2-phenylethyl)benzamide
CID 17112545
ethyl 4-methyl-3-(2-phenylethylcarbamothioylamino)benzoate
CID 100583809
N-[(Z)-1-(4-ethoxyphenyl)ethylideneamino]-2-phenylacetamide
CID 5399435
2-(4-methylphenoxy)-N-(2-phenylethylcarbamothioyl)acetamide
CID 4659061
1-(2-phenylethyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea
CID 4562245
1-[[3-[(4-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-(2-phenylethyl)thiourea
CID 4847637
4-(2-methoxyethoxy)-N-(2-phenylethyl)benzamide
CID 15943281
4-(carbamothioylhydrazinylidene)-4-phenylbutanoic acid
CID 3038095
N-(2-phenylethylcarbamothioyl)butanamide
CID 5209312

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(4-ethoxyphenyl)-4-(2-phenylethylcarbamothioylhydrazinylidene)butanoic acid?
The IUPAC name of (4Z)-4-(4-ethoxyphenyl)-4-(2-phenylethylcarbamothioylhydrazinylidene)butanoic acid (CID 6078113) is (4Z)-4-(4-ethoxyphenyl)-4-(2-phenylethylcarbamothioylhydrazinylidene)butanoic acid.
What is the SMILES notation for (4Z)-4-(4-ethoxyphenyl)-4-(2-phenylethylcarbamothioylhydrazinylidene)butanoic acid?
The canonical SMILES for (4Z)-4-(4-ethoxyphenyl)-4-(2-phenylethylcarbamothioylhydrazinylidene)butanoic acid is CCOc1ccc(/C(CCC(=O)O)=N\NC(=S)NCCc2ccccc2)cc1.
What is the InChIKey of (4Z)-4-(4-ethoxyphenyl)-4-(2-phenylethylcarbamothioylhydrazinylidene)butanoic acid?
The InChIKey is NUSITGHYTMUYAW-NMWGTECJSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-2-27-18-10-8-17(9-11-18)19(12-13-20(25)26)23-24-21(28)22-15-14-16-6-4-3-5-7-16/h3-11H,2,12-15H2,1H3,(H,25,26)(H2,22,24,28)/b23-19-.
What are the key properties of (4Z)-4-(4-ethoxyphenyl)-4-(2-phenylethylcarbamothioylhydrazinylidene)butanoic acid?
(4Z)-4-(4-ethoxyphenyl)-4-(2-phenylethylcarbamothioylhydrazinylidene)butanoic acid has a molecular weight of 399.52 g/mol, XLogP of 3.36, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(4-ethoxyphenyl)-4-(2-phenylethylcarbamothioylhydrazinylidene)butanoic acid is sourced from PubChem (CID 6078113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).