3-phenylpropyl 4-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate

C23H27N3O4S — CID 17205212

IUPAC3-phenylpropyl 4-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate
SMILESCCC(=O)Nc1ccc(NC(=S)NC(=O)CCC(=O)OCCCc2ccccc2)cc1
InChIInChI=1S/C23H27N3O4S/c1-2-20(27)24-18-10-12-19(13-11-18)25-23(31)26-21(28)14-15-22(29)30-16-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-13H,2,6,9,14-16H2,1H3,(H,24,27)(H2,25,26,28,31)
InChIKeySSGVAVXKGXNFAG-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.80
Rot. Bonds10

About 3-phenylpropyl 4-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate

3-phenylpropyl 4-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate (PubChem CID 17205212) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 3-phenylpropyl 4-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate.

Molecular Properties

Compound Name3-phenylpropyl 4-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate
PubChem CID17205212
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name3-phenylpropyl 4-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate
SMILESCCC(=O)Nc1ccc(NC(=S)NC(=O)CCC(=O)OCCCc2ccccc2)cc1
InChIInChI=1S/C23H27N3O4S/c1-2-20(27)24-18-10-12-19(13-11-18)25-23(31)26-21(28)14-15-22(29)30-16-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-13H,2,6,9,14-16H2,1H3,(H,24,27)(H2,25,26,28,31)
InChIKeySSGVAVXKGXNFAG-UHFFFAOYSA-N
XLogP3.80
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.80
H-Bond Donors ≤ 53
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

3-phenylpropyl 4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17187712
3-phenylpropyl 5-[(4-methylphenyl)carbamothioylamino]-5-oxopentanoate
CID 4923283
methyl 4-oxo-4-[[4-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate
CID 17130313
3-phenylpropyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17218457
3-phenylpropyl 5-[(4-anilinophenyl)carbamothioylamino]-5-oxopentanoate
CID 4923209
3-phenylpropyl 5-[[4-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-5-oxopentanoate
CID 46761463
3-phenylpropyl 4-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17205323
3-phenylpropyl 4-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 4934609
2-methoxyethyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate
CID 17067153
3-phenylpropyl 4-(4-methoxyanilino)-4-oxobutanoate
CID 4934277
3-phenylpropyl 4-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 4934759
3-phenylpropyl 4-oxo-4-[(3-propan-2-yloxyphenyl)carbamothioylamino]butanoate
CID 17154880

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate?
The IUPAC name of 3-phenylpropyl 4-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate (CID 17205212) is 3-phenylpropyl 4-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate.
What is the SMILES notation for 3-phenylpropyl 4-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate?
The canonical SMILES for 3-phenylpropyl 4-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate is CCC(=O)Nc1ccc(NC(=S)NC(=O)CCC(=O)OCCCc2ccccc2)cc1.
What is the InChIKey of 3-phenylpropyl 4-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate?
The InChIKey is SSGVAVXKGXNFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-2-20(27)24-18-10-12-19(13-11-18)25-23(31)26-21(28)14-15-22(29)30-16-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-13H,2,6,9,14-16H2,1H3,(H,24,27)(H2,25,26,28,31).
What are the key properties of 3-phenylpropyl 4-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate?
3-phenylpropyl 4-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate has a molecular weight of 441.55 g/mol, XLogP of 3.80, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate is sourced from PubChem (CID 17205212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).