ethyl 4-oxo-4-[(4-phenoxyphenyl)carbamothioylamino]butanoate

C19H20N2O4S — CID 3270302

IUPACethyl 4-oxo-4-[(4-phenoxyphenyl)carbamothioylamino]butanoate
SMILESCCOC(=O)CCC(=O)NC(=S)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C19H20N2O4S/c1-2-24-18(23)13-12-17(22)21-19(26)20-14-8-10-16(11-9-14)25-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H2,20,21,22,26)
InChIKeyOVIAUDORNZAQGM-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.64
Rot. Bonds7

About ethyl 4-oxo-4-[(4-phenoxyphenyl)carbamothioylamino]butanoate

ethyl 4-oxo-4-[(4-phenoxyphenyl)carbamothioylamino]butanoate (PubChem CID 3270302) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is ethyl 4-oxo-4-[(4-phenoxyphenyl)carbamothioylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-[(4-phenoxyphenyl)carbamothioylamino]butanoate
PubChem CID3270302
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Nameethyl 4-oxo-4-[(4-phenoxyphenyl)carbamothioylamino]butanoate
SMILESCCOC(=O)CCC(=O)NC(=S)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C19H20N2O4S/c1-2-24-18(23)13-12-17(22)21-19(26)20-14-8-10-16(11-9-14)25-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H2,20,21,22,26)
InChIKeyOVIAUDORNZAQGM-UHFFFAOYSA-N
XLogP3.64
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 4-oxo-4-[(4-phenoxyphenyl)carbamothioylamino]butanoate 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

2-methoxyethyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate
CID 17067153
ethyl 4-[[4-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17196510
3-cyclohexyl-N-[(4-phenoxyphenyl)carbamothioyl]propanamide
CID 4934258
methyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate
CID 17067112
3-phenylpropyl 4-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate
CID 17205212
ethyl 4-oxo-4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate
CID 4958052
methyl 4-oxo-4-[[4-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate
CID 17130313
ethyl 4-oxo-4-(4-phenylmethoxyanilino)butanoate
CID 4947468
1-amino-3-(4-phenoxyphenyl)thiourea
CID 2760348
propyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobutanoate
CID 4950056
methyl 4-[(4-butan-2-yloxyphenyl)carbamothioylamino]-4-oxobutanoate
CID 17160742
propyl 4-[(4-carbamoylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4933456

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-[(4-phenoxyphenyl)carbamothioylamino]butanoate?
The IUPAC name of ethyl 4-oxo-4-[(4-phenoxyphenyl)carbamothioylamino]butanoate (CID 3270302) is ethyl 4-oxo-4-[(4-phenoxyphenyl)carbamothioylamino]butanoate.
What is the SMILES notation for ethyl 4-oxo-4-[(4-phenoxyphenyl)carbamothioylamino]butanoate?
The canonical SMILES for ethyl 4-oxo-4-[(4-phenoxyphenyl)carbamothioylamino]butanoate is CCOC(=O)CCC(=O)NC(=S)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of ethyl 4-oxo-4-[(4-phenoxyphenyl)carbamothioylamino]butanoate?
The InChIKey is OVIAUDORNZAQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-2-24-18(23)13-12-17(22)21-19(26)20-14-8-10-16(11-9-14)25-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H2,20,21,22,26).
What are the key properties of ethyl 4-oxo-4-[(4-phenoxyphenyl)carbamothioylamino]butanoate?
ethyl 4-oxo-4-[(4-phenoxyphenyl)carbamothioylamino]butanoate has a molecular weight of 372.45 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-[(4-phenoxyphenyl)carbamothioylamino]butanoate is sourced from PubChem (CID 3270302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).