3-phenylpropyl 5-(naphthalen-1-ylcarbamothioylamino)-5-oxopentanoate

C25H26N2O3S — CID 4923161

IUPAC3-phenylpropyl 5-(naphthalen-1-ylcarbamothioylamino)-5-oxopentanoate
SMILESO=C(CCCC(=O)OCCCc1ccccc1)NC(=S)Nc1cccc2ccccc12
InChIInChI=1S/C25H26N2O3S/c28-23(16-7-17-24(29)30-18-8-11-19-9-2-1-3-10-19)27-25(31)26-22-15-6-13-20-12-4-5-14-21(20)22/h1-6,9-10,12-15H,7-8,11,16-18H2,(H2,26,27,28,31)
InChIKeyXTWBIFFWODWYRB-UHFFFAOYSA-N
MW434.56 g/mol
LogP5.00
Rot. Bonds9

About 3-phenylpropyl 5-(naphthalen-1-ylcarbamothioylamino)-5-oxopentanoate

3-phenylpropyl 5-(naphthalen-1-ylcarbamothioylamino)-5-oxopentanoate (PubChem CID 4923161) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is 3-phenylpropyl 5-(naphthalen-1-ylcarbamothioylamino)-5-oxopentanoate.

Molecular Properties

Compound Name3-phenylpropyl 5-(naphthalen-1-ylcarbamothioylamino)-5-oxopentanoate
PubChem CID4923161
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC Name3-phenylpropyl 5-(naphthalen-1-ylcarbamothioylamino)-5-oxopentanoate
SMILESO=C(CCCC(=O)OCCCc1ccccc1)NC(=S)Nc1cccc2ccccc12
InChIInChI=1S/C25H26N2O3S/c28-23(16-7-17-24(29)30-18-8-11-19-9-2-1-3-10-19)27-25(31)26-22-15-6-13-20-12-4-5-14-21(20)22/h1-6,9-10,12-15H,7-8,11,16-18H2,(H2,26,27,28,31)
InChIKeyXTWBIFFWODWYRB-UHFFFAOYSA-N
XLogP5.00
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 55.00
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-oxo-5-[(2-propan-2-ylphenyl)carbamothioylamino]pentanoate
CID 17094047
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-[(4-methylphenyl)carbamothioylamino]-5-oxopentanoate
CID 4923283
3-phenylpropyl 5-oxo-5-[[2-(prop-2-enylcarbamoyl)phenyl]carbamothioylamino]pentanoate
CID 4923420
3-phenylpropyl 5-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-5-oxopentanoate
CID 4923432
3-phenylpropyl 5-[(3-fluorophenyl)carbamothioylamino]-5-oxopentanoate
CID 54788687
3-phenylpropyl 4-[(3-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4934701
3-phenylpropyl 4-[(2,5-dimethylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4934695
3-phenylpropyl 5-[[4-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-5-oxopentanoate
CID 46761463
3-phenylpropyl 4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17187712
3-phenylpropyl 4-oxo-4-(2-phenylethylcarbamothioylamino)butanoate
CID 4934614

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 5-(naphthalen-1-ylcarbamothioylamino)-5-oxopentanoate?
The IUPAC name of 3-phenylpropyl 5-(naphthalen-1-ylcarbamothioylamino)-5-oxopentanoate (CID 4923161) is 3-phenylpropyl 5-(naphthalen-1-ylcarbamothioylamino)-5-oxopentanoate.
What is the SMILES notation for 3-phenylpropyl 5-(naphthalen-1-ylcarbamothioylamino)-5-oxopentanoate?
The canonical SMILES for 3-phenylpropyl 5-(naphthalen-1-ylcarbamothioylamino)-5-oxopentanoate is O=C(CCCC(=O)OCCCc1ccccc1)NC(=S)Nc1cccc2ccccc12.
What is the InChIKey of 3-phenylpropyl 5-(naphthalen-1-ylcarbamothioylamino)-5-oxopentanoate?
The InChIKey is XTWBIFFWODWYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c28-23(16-7-17-24(29)30-18-8-11-19-9-2-1-3-10-19)27-25(31)26-22-15-6-13-20-12-4-5-14-21(20)22/h1-6,9-10,12-15H,7-8,11,16-18H2,(H2,26,27,28,31).
What are the key properties of 3-phenylpropyl 5-(naphthalen-1-ylcarbamothioylamino)-5-oxopentanoate?
3-phenylpropyl 5-(naphthalen-1-ylcarbamothioylamino)-5-oxopentanoate has a molecular weight of 434.56 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 5-(naphthalen-1-ylcarbamothioylamino)-5-oxopentanoate is sourced from PubChem (CID 4923161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).