3-phenylpropyl 5-[(3-fluorophenyl)carbamothioylamino]-5-oxopentanoate

C21H23FN2O3S — CID 54788687

IUPAC3-phenylpropyl 5-[(3-fluorophenyl)carbamothioylamino]-5-oxopentanoate
SMILESO=C(CCCC(=O)OCCCc1ccccc1)NC(=S)Nc1cccc(F)c1
InChIInChI=1S/C21H23FN2O3S/c22-17-10-4-11-18(15-17)23-21(28)24-19(25)12-5-13-20(26)27-14-6-9-16-7-2-1-3-8-16/h1-4,7-8,10-11,15H,5-6,9,12-14H2,(H2,23,24,25,28)
InChIKeyOZQXBHNWOLFDNY-UHFFFAOYSA-N
MW402.49 g/mol
LogP3.98
Rot. Bonds9

About 3-phenylpropyl 5-[(3-fluorophenyl)carbamothioylamino]-5-oxopentanoate

3-phenylpropyl 5-[(3-fluorophenyl)carbamothioylamino]-5-oxopentanoate (PubChem CID 54788687) has the molecular formula C21H23FN2O3S and a molecular weight of 402.49 g/mol. Its IUPAC name is 3-phenylpropyl 5-[(3-fluorophenyl)carbamothioylamino]-5-oxopentanoate.

Molecular Properties

Compound Name3-phenylpropyl 5-[(3-fluorophenyl)carbamothioylamino]-5-oxopentanoate
PubChem CID54788687
Molecular FormulaC21H23FN2O3S
Molecular Weight402.49 g/mol
Exact Mass402.14
IUPAC Name3-phenylpropyl 5-[(3-fluorophenyl)carbamothioylamino]-5-oxopentanoate
SMILESO=C(CCCC(=O)OCCCc1ccccc1)NC(=S)Nc1cccc(F)c1
InChIInChI=1S/C21H23FN2O3S/c22-17-10-4-11-18(15-17)23-21(28)24-19(25)12-5-13-20(26)27-14-6-9-16-7-2-1-3-8-16/h1-4,7-8,10-11,15H,5-6,9,12-14H2,(H2,23,24,25,28)
InChIKeyOZQXBHNWOLFDNY-UHFFFAOYSA-N
XLogP3.98
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.98
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'}

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Related Compounds

3-phenylpropyl 5-[(4-anilinophenyl)carbamothioylamino]-5-oxopentanoate
CID 4923209
3-phenylpropyl 5-[(4-methylphenyl)carbamothioylamino]-5-oxopentanoate
CID 4923283
3-phenylpropyl 4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17187712
2-phenylethyl 4-oxo-4-[[3-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate
CID 17133389
3-phenylpropyl 5-(naphthalen-1-ylcarbamothioylamino)-5-oxopentanoate
CID 4923161
3-phenylpropyl 4-oxo-4-[(3-propan-2-yloxyphenyl)carbamothioylamino]butanoate
CID 17154880
3-phenylpropyl 5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoate
CID 17222891
3-phenylpropyl 5-[[4-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-5-oxopentanoate
CID 46761463
3-phenylpropyl 5-oxo-5-[3-(3-phenylpropoxy)anilino]pentanoate
CID 17133251
3-phenylpropyl 4-[[3-(2-methylpropoxy)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17079900
3-phenylpropyl 4-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate
CID 17205212
3-phenylpropyl 4-[[3-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 26159923

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 5-[(3-fluorophenyl)carbamothioylamino]-5-oxopentanoate?
The IUPAC name of 3-phenylpropyl 5-[(3-fluorophenyl)carbamothioylamino]-5-oxopentanoate (CID 54788687) is 3-phenylpropyl 5-[(3-fluorophenyl)carbamothioylamino]-5-oxopentanoate.
What is the SMILES notation for 3-phenylpropyl 5-[(3-fluorophenyl)carbamothioylamino]-5-oxopentanoate?
The canonical SMILES for 3-phenylpropyl 5-[(3-fluorophenyl)carbamothioylamino]-5-oxopentanoate is O=C(CCCC(=O)OCCCc1ccccc1)NC(=S)Nc1cccc(F)c1.
What is the InChIKey of 3-phenylpropyl 5-[(3-fluorophenyl)carbamothioylamino]-5-oxopentanoate?
The InChIKey is OZQXBHNWOLFDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3S/c22-17-10-4-11-18(15-17)23-21(28)24-19(25)12-5-13-20(26)27-14-6-9-16-7-2-1-3-8-16/h1-4,7-8,10-11,15H,5-6,9,12-14H2,(H2,23,24,25,28).
What are the key properties of 3-phenylpropyl 5-[(3-fluorophenyl)carbamothioylamino]-5-oxopentanoate?
3-phenylpropyl 5-[(3-fluorophenyl)carbamothioylamino]-5-oxopentanoate has a molecular weight of 402.49 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 5-[(3-fluorophenyl)carbamothioylamino]-5-oxopentanoate is sourced from PubChem (CID 54788687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).