3-phenylpropyl 4-[[3-(2-methylpropoxy)phenyl]carbamothioylamino]-4-oxobutanoate

C24H30N2O4S — CID 17079900

IUPAC3-phenylpropyl 4-[[3-(2-methylpropoxy)phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCC(C)COc1cccc(NC(=S)NC(=O)CCC(=O)OCCCc2ccccc2)c1
InChIInChI=1S/C24H30N2O4S/c1-18(2)17-30-21-12-6-11-20(16-21)25-24(31)26-22(27)13-14-23(28)29-15-7-10-19-8-4-3-5-9-19/h3-6,8-9,11-12,16,18H,7,10,13-15,17H2,1-2H3,(H2,25,26,27,31)
InChIKeyKYVOIMQOCZGAQD-UHFFFAOYSA-N
MW442.58 g/mol
LogP4.49
Rot. Bonds11

About 3-phenylpropyl 4-[[3-(2-methylpropoxy)phenyl]carbamothioylamino]-4-oxobutanoate

3-phenylpropyl 4-[[3-(2-methylpropoxy)phenyl]carbamothioylamino]-4-oxobutanoate (PubChem CID 17079900) has the molecular formula C24H30N2O4S and a molecular weight of 442.58 g/mol. Its IUPAC name is 3-phenylpropyl 4-[[3-(2-methylpropoxy)phenyl]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Name3-phenylpropyl 4-[[3-(2-methylpropoxy)phenyl]carbamothioylamino]-4-oxobutanoate
PubChem CID17079900
Molecular FormulaC24H30N2O4S
Molecular Weight442.58 g/mol
Exact Mass442.19
IUPAC Name3-phenylpropyl 4-[[3-(2-methylpropoxy)phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCC(C)COc1cccc(NC(=S)NC(=O)CCC(=O)OCCCc2ccccc2)c1
InChIInChI=1S/C24H30N2O4S/c1-18(2)17-30-21-12-6-11-20(16-21)25-24(31)26-22(27)13-14-23(28)29-15-7-10-19-8-4-3-5-9-19/h3-6,8-9,11-12,16,18H,7,10,13-15,17H2,1-2H3,(H2,25,26,27,31)
InChIKeyKYVOIMQOCZGAQD-UHFFFAOYSA-N
XLogP4.49
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 54.49
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'}

Analyze 3-phenylpropyl 4-[[3-(2-methylpropoxy)phenyl]carbamothioylamino]-4-oxobutanoate 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

3-phenylpropyl 4-oxo-4-[(3-propan-2-yloxyphenyl)carbamothioylamino]butanoate
CID 17154880
2-phenylethyl 4-oxo-4-[[3-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate
CID 17133389
3-phenylpropyl 4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17187712
2-phenylethyl 4-oxo-4-[3-(3-phenylpropoxy)anilino]butanoate
CID 17133245
N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]heptanamide
CID 54789073
3-phenylpropyl 4-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate
CID 17205212
methyl 4-oxo-4-[[4-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate
CID 17130313
3-bromo-4-(2-methylpropoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17133428
3-phenylpropyl 5-[(3-fluorophenyl)carbamothioylamino]-5-oxopentanoate
CID 54788687
3-phenylpropyl 5-oxo-5-[3-(3-phenylpropoxy)anilino]pentanoate
CID 17133251
2-phenylethyl 4-oxo-4-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 17197716
2-[4-(2-methylpropoxy)anilino]-N-[3-(3-phenylpropoxy)phenyl]acetamide
CID 54820471

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-[[3-(2-methylpropoxy)phenyl]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of 3-phenylpropyl 4-[[3-(2-methylpropoxy)phenyl]carbamothioylamino]-4-oxobutanoate (CID 17079900) is 3-phenylpropyl 4-[[3-(2-methylpropoxy)phenyl]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for 3-phenylpropyl 4-[[3-(2-methylpropoxy)phenyl]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for 3-phenylpropyl 4-[[3-(2-methylpropoxy)phenyl]carbamothioylamino]-4-oxobutanoate is CC(C)COc1cccc(NC(=S)NC(=O)CCC(=O)OCCCc2ccccc2)c1.
What is the InChIKey of 3-phenylpropyl 4-[[3-(2-methylpropoxy)phenyl]carbamothioylamino]-4-oxobutanoate?
The InChIKey is KYVOIMQOCZGAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4S/c1-18(2)17-30-21-12-6-11-20(16-21)25-24(31)26-22(27)13-14-23(28)29-15-7-10-19-8-4-3-5-9-19/h3-6,8-9,11-12,16,18H,7,10,13-15,17H2,1-2H3,(H2,25,26,27,31).
What are the key properties of 3-phenylpropyl 4-[[3-(2-methylpropoxy)phenyl]carbamothioylamino]-4-oxobutanoate?
3-phenylpropyl 4-[[3-(2-methylpropoxy)phenyl]carbamothioylamino]-4-oxobutanoate has a molecular weight of 442.58 g/mol, XLogP of 4.49, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-[[3-(2-methylpropoxy)phenyl]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 17079900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).