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

C22H26N2O3S — CID 4923193

IUPAC3-phenylpropyl 5-[(3-methylphenyl)carbamothioylamino]-5-oxopentanoate
SMILESCc1cccc(NC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)c1
InChIInChI=1S/C22H26N2O3S/c1-17-8-5-12-19(16-17)23-22(28)24-20(25)13-6-14-21(26)27-15-7-11-18-9-3-2-4-10-18/h2-5,8-10,12,16H,6-7,11,13-15H2,1H3,(H2,23,24,25,28)
InChIKeyWARDHLLVHNLOIK-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.15
Rot. Bonds9

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

3-phenylpropyl 5-[(3-methylphenyl)carbamothioylamino]-5-oxopentanoate (PubChem CID 4923193) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 3-phenylpropyl 5-[(3-methylphenyl)carbamothioylamino]-5-oxopentanoate.

Molecular Properties

Compound Name3-phenylpropyl 5-[(3-methylphenyl)carbamothioylamino]-5-oxopentanoate
PubChem CID4923193
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name3-phenylpropyl 5-[(3-methylphenyl)carbamothioylamino]-5-oxopentanoate
SMILESCc1cccc(NC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)c1
InChIInChI=1S/C22H26N2O3S/c1-17-8-5-12-19(16-17)23-22(28)24-20(25)13-6-14-21(26)27-15-7-11-18-9-3-2-4-10-18/h2-5,8-10,12,16H,6-7,11,13-15H2,1H3,(H2,23,24,25,28)
InChIKeyWARDHLLVHNLOIK-UHFFFAOYSA-N
XLogP4.15
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.15
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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Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 5-[(3-methylphenyl)carbamothioylamino]-5-oxopentanoate?
The IUPAC name of 3-phenylpropyl 5-[(3-methylphenyl)carbamothioylamino]-5-oxopentanoate (CID 4923193) is 3-phenylpropyl 5-[(3-methylphenyl)carbamothioylamino]-5-oxopentanoate.
What is the SMILES notation for 3-phenylpropyl 5-[(3-methylphenyl)carbamothioylamino]-5-oxopentanoate?
The canonical SMILES for 3-phenylpropyl 5-[(3-methylphenyl)carbamothioylamino]-5-oxopentanoate is Cc1cccc(NC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)c1.
What is the InChIKey of 3-phenylpropyl 5-[(3-methylphenyl)carbamothioylamino]-5-oxopentanoate?
The InChIKey is WARDHLLVHNLOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-17-8-5-12-19(16-17)23-22(28)24-20(25)13-6-14-21(26)27-15-7-11-18-9-3-2-4-10-18/h2-5,8-10,12,16H,6-7,11,13-15H2,1H3,(H2,23,24,25,28).
What are the key properties of 3-phenylpropyl 5-[(3-methylphenyl)carbamothioylamino]-5-oxopentanoate?
3-phenylpropyl 5-[(3-methylphenyl)carbamothioylamino]-5-oxopentanoate has a molecular weight of 398.53 g/mol, XLogP of 4.15, 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-methylphenyl)carbamothioylamino]-5-oxopentanoate is sourced from PubChem (CID 4923193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).