3-phenylpropyl 5-oxo-5-[(2-propan-2-ylphenyl)carbamothioylamino]pentanoate

C24H30N2O3S — CID 17094047

IUPAC3-phenylpropyl 5-oxo-5-[(2-propan-2-ylphenyl)carbamothioylamino]pentanoate
SMILESCC(C)c1ccccc1NC(=S)NC(=O)CCCC(=O)OCCCc1ccccc1
InChIInChI=1S/C24H30N2O3S/c1-18(2)20-13-6-7-14-21(20)25-24(30)26-22(27)15-8-16-23(28)29-17-9-12-19-10-4-3-5-11-19/h3-7,10-11,13-14,18H,8-9,12,15-17H2,1-2H3,(H2,25,26,27,30)
InChIKeyFJIQQPHJZCIPSB-UHFFFAOYSA-N
MW426.58 g/mol
LogP4.97
Rot. Bonds10

About 3-phenylpropyl 5-oxo-5-[(2-propan-2-ylphenyl)carbamothioylamino]pentanoate

3-phenylpropyl 5-oxo-5-[(2-propan-2-ylphenyl)carbamothioylamino]pentanoate (PubChem CID 17094047) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is 3-phenylpropyl 5-oxo-5-[(2-propan-2-ylphenyl)carbamothioylamino]pentanoate.

Molecular Properties

Compound Name3-phenylpropyl 5-oxo-5-[(2-propan-2-ylphenyl)carbamothioylamino]pentanoate
PubChem CID17094047
Molecular FormulaC24H30N2O3S
Molecular Weight426.58 g/mol
Exact Mass426.20
IUPAC Name3-phenylpropyl 5-oxo-5-[(2-propan-2-ylphenyl)carbamothioylamino]pentanoate
SMILESCC(C)c1ccccc1NC(=S)NC(=O)CCCC(=O)OCCCc1ccccc1
InChIInChI=1S/C24H30N2O3S/c1-18(2)20-13-6-7-14-21(20)25-24(30)26-22(27)15-8-16-23(28)29-17-9-12-19-10-4-3-5-11-19/h3-7,10-11,13-14,18H,8-9,12,15-17H2,1-2H3,(H2,25,26,27,30)
InChIKeyFJIQQPHJZCIPSB-UHFFFAOYSA-N
XLogP4.97
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-phenylpropyl 5-oxo-5-[(2-propan-2-ylphenyl)carbamothioylamino]pentanoate 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 5-(naphthalen-1-ylcarbamothioylamino)-5-oxopentanoate
CID 4923161
3-phenylpropyl 5-[(4-methylphenyl)carbamothioylamino]-5-oxopentanoate
CID 4923283
3-phenylpropyl 5-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-5-oxopentanoate
CID 4923432
3-phenylpropyl 5-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioylamino]-5-oxopentanoate
CID 46761592
3-phenylpropyl 5-[(4-anilinophenyl)carbamothioylamino]-5-oxopentanoate
CID 4923209
3-phenylpropyl 5-oxo-5-[[2-(prop-2-enylcarbamoyl)phenyl]carbamothioylamino]pentanoate
CID 4923420
3-phenylpropyl 4-[(3-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4934701
N-[(2-propan-2-ylphenyl)carbamothioyl]heptanamide
CID 54789169
3-phenylpropyl 4-[(2,5-dimethylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4934695
3-phenylpropyl 5-[(3-fluorophenyl)carbamothioylamino]-5-oxopentanoate
CID 54788687
3-phenylpropyl 5-[[4-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-5-oxopentanoate
CID 46761463
3-phenylpropyl 5-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamothioylamino]-5-oxopentanoate
CID 4923335

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 5-oxo-5-[(2-propan-2-ylphenyl)carbamothioylamino]pentanoate?
The IUPAC name of 3-phenylpropyl 5-oxo-5-[(2-propan-2-ylphenyl)carbamothioylamino]pentanoate (CID 17094047) is 3-phenylpropyl 5-oxo-5-[(2-propan-2-ylphenyl)carbamothioylamino]pentanoate.
What is the SMILES notation for 3-phenylpropyl 5-oxo-5-[(2-propan-2-ylphenyl)carbamothioylamino]pentanoate?
The canonical SMILES for 3-phenylpropyl 5-oxo-5-[(2-propan-2-ylphenyl)carbamothioylamino]pentanoate is CC(C)c1ccccc1NC(=S)NC(=O)CCCC(=O)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl 5-oxo-5-[(2-propan-2-ylphenyl)carbamothioylamino]pentanoate?
The InChIKey is FJIQQPHJZCIPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3S/c1-18(2)20-13-6-7-14-21(20)25-24(30)26-22(27)15-8-16-23(28)29-17-9-12-19-10-4-3-5-11-19/h3-7,10-11,13-14,18H,8-9,12,15-17H2,1-2H3,(H2,25,26,27,30).
What are the key properties of 3-phenylpropyl 5-oxo-5-[(2-propan-2-ylphenyl)carbamothioylamino]pentanoate?
3-phenylpropyl 5-oxo-5-[(2-propan-2-ylphenyl)carbamothioylamino]pentanoate has a molecular weight of 426.58 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 5-oxo-5-[(2-propan-2-ylphenyl)carbamothioylamino]pentanoate is sourced from PubChem (CID 17094047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).