3-phenylpropyl 4-oxo-4-[(3-propan-2-yloxyphenyl)carbamothioylamino]butanoate

C23H28N2O4S — CID 17154880

IUPAC3-phenylpropyl 4-oxo-4-[(3-propan-2-yloxyphenyl)carbamothioylamino]butanoate
SMILESCC(C)Oc1cccc(NC(=S)NC(=O)CCC(=O)OCCCc2ccccc2)c1
InChIInChI=1S/C23H28N2O4S/c1-17(2)29-20-12-6-11-19(16-20)24-23(30)25-21(26)13-14-22(27)28-15-7-10-18-8-4-3-5-9-18/h3-6,8-9,11-12,16-17H,7,10,13-15H2,1-2H3,(H2,24,25,26,30)
InChIKeyMLGNORCAJUUTNU-UHFFFAOYSA-N
MW428.55 g/mol
LogP4.24
Rot. Bonds10

About 3-phenylpropyl 4-oxo-4-[(3-propan-2-yloxyphenyl)carbamothioylamino]butanoate

3-phenylpropyl 4-oxo-4-[(3-propan-2-yloxyphenyl)carbamothioylamino]butanoate (PubChem CID 17154880) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is 3-phenylpropyl 4-oxo-4-[(3-propan-2-yloxyphenyl)carbamothioylamino]butanoate.

Molecular Properties

Compound Name3-phenylpropyl 4-oxo-4-[(3-propan-2-yloxyphenyl)carbamothioylamino]butanoate
PubChem CID17154880
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name3-phenylpropyl 4-oxo-4-[(3-propan-2-yloxyphenyl)carbamothioylamino]butanoate
SMILESCC(C)Oc1cccc(NC(=S)NC(=O)CCC(=O)OCCCc2ccccc2)c1
InChIInChI=1S/C23H28N2O4S/c1-17(2)29-20-12-6-11-19(16-20)24-23(30)25-21(26)13-14-22(27)28-15-7-10-18-8-4-3-5-9-18/h3-6,8-9,11-12,16-17H,7,10,13-15H2,1-2H3,(H2,24,25,26,30)
InChIKeyMLGNORCAJUUTNU-UHFFFAOYSA-N
XLogP4.24
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.24
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

3-phenylpropyl 4-[[3-(2-methylpropoxy)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17079900
2-phenylethyl 4-oxo-4-[[3-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate
CID 17133389
3-phenylpropyl 4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17187712
3-phenylpropyl 4-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate
CID 17205212
3-phenylpropyl 5-[(3-fluorophenyl)carbamothioylamino]-5-oxopentanoate
CID 54788687
2-phenylethyl 4-oxo-4-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 17197716
methyl 4-oxo-4-[[4-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate
CID 17130313
3-phenylpropyl 4-[[3-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 26159923
2-phenylethyl 4-oxo-4-[3-(3-phenylpropoxy)anilino]butanoate
CID 17133245
3-phenylpropyl 5-[(4-anilinophenyl)carbamothioylamino]-5-oxopentanoate
CID 4923209
N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142390
2-phenylethyl 4-[[3-(furan-2-carbonylamino)phenyl]carbamothioylamino]-4-oxobutanoate
CID 26169286

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-oxo-4-[(3-propan-2-yloxyphenyl)carbamothioylamino]butanoate?
The IUPAC name of 3-phenylpropyl 4-oxo-4-[(3-propan-2-yloxyphenyl)carbamothioylamino]butanoate (CID 17154880) is 3-phenylpropyl 4-oxo-4-[(3-propan-2-yloxyphenyl)carbamothioylamino]butanoate.
What is the SMILES notation for 3-phenylpropyl 4-oxo-4-[(3-propan-2-yloxyphenyl)carbamothioylamino]butanoate?
The canonical SMILES for 3-phenylpropyl 4-oxo-4-[(3-propan-2-yloxyphenyl)carbamothioylamino]butanoate is CC(C)Oc1cccc(NC(=S)NC(=O)CCC(=O)OCCCc2ccccc2)c1.
What is the InChIKey of 3-phenylpropyl 4-oxo-4-[(3-propan-2-yloxyphenyl)carbamothioylamino]butanoate?
The InChIKey is MLGNORCAJUUTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-17(2)29-20-12-6-11-19(16-20)24-23(30)25-21(26)13-14-22(27)28-15-7-10-18-8-4-3-5-9-18/h3-6,8-9,11-12,16-17H,7,10,13-15H2,1-2H3,(H2,24,25,26,30).
What are the key properties of 3-phenylpropyl 4-oxo-4-[(3-propan-2-yloxyphenyl)carbamothioylamino]butanoate?
3-phenylpropyl 4-oxo-4-[(3-propan-2-yloxyphenyl)carbamothioylamino]butanoate has a molecular weight of 428.55 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-oxo-4-[(3-propan-2-yloxyphenyl)carbamothioylamino]butanoate is sourced from PubChem (CID 17154880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).