methyl 4-oxo-4-[[4-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate

C21H24N2O4S — CID 17130313

IUPACmethyl 4-oxo-4-[[4-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate
SMILESCOC(=O)CCC(=O)NC(=S)Nc1ccc(OCCCc2ccccc2)cc1
InChIInChI=1S/C21H24N2O4S/c1-26-20(25)14-13-19(24)23-21(28)22-17-9-11-18(12-10-17)27-15-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12H,5,8,13-15H2,1H3,(H2,22,23,24,28)
InChIKeyKAOLLFICYMTYSB-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.46
Rot. Bonds9

About methyl 4-oxo-4-[[4-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate

methyl 4-oxo-4-[[4-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate (PubChem CID 17130313) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is methyl 4-oxo-4-[[4-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-[[4-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate
PubChem CID17130313
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Namemethyl 4-oxo-4-[[4-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate
SMILESCOC(=O)CCC(=O)NC(=S)Nc1ccc(OCCCc2ccccc2)cc1
InChIInChI=1S/C21H24N2O4S/c1-26-20(25)14-13-19(24)23-21(28)22-17-9-11-18(12-10-17)27-15-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12H,5,8,13-15H2,1H3,(H2,22,23,24,28)
InChIKeyKAOLLFICYMTYSB-UHFFFAOYSA-N
XLogP3.46
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate
CID 17067112
2-methoxyethyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate
CID 17067153
N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]octanamide
CID 17130350
N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-phenylpropanamide
CID 4958273
3-phenyl-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]propanamide
CID 17067068
3-phenylpropyl 4-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate
CID 17205212
3-(2-chlorophenyl)-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]propanamide
CID 17179432
3-phenylpropyl 4-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 4934759
2-phenylethyl 4-oxo-4-[[3-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate
CID 17133389
3-phenylpropyl 5-[(4-methylphenyl)carbamothioylamino]-5-oxopentanoate
CID 4923283
3-phenylpropyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17218457
3-phenylpropyl 5-[(4-anilinophenyl)carbamothioylamino]-5-oxopentanoate
CID 4923209

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-[[4-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate?
The IUPAC name of methyl 4-oxo-4-[[4-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate (CID 17130313) is methyl 4-oxo-4-[[4-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate.
What is the SMILES notation for methyl 4-oxo-4-[[4-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate?
The canonical SMILES for methyl 4-oxo-4-[[4-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate is COC(=O)CCC(=O)NC(=S)Nc1ccc(OCCCc2ccccc2)cc1.
What is the InChIKey of methyl 4-oxo-4-[[4-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate?
The InChIKey is KAOLLFICYMTYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-26-20(25)14-13-19(24)23-21(28)22-17-9-11-18(12-10-17)27-15-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12H,5,8,13-15H2,1H3,(H2,22,23,24,28).
What are the key properties of methyl 4-oxo-4-[[4-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate?
methyl 4-oxo-4-[[4-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate has a molecular weight of 400.50 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-[[4-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate is sourced from PubChem (CID 17130313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).