propyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate

C22H25N3O4S — CID 4933629

IUPACpropyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)NC(=S)Nc1ccccc1C(=O)NCc1ccccc1
InChIInChI=1S/C22H25N3O4S/c1-2-14-29-20(27)13-12-19(26)25-22(30)24-18-11-7-6-10-17(18)21(28)23-15-16-8-4-3-5-9-16/h3-11H,2,12-15H2,1H3,(H,23,28)(H2,24,25,26,30)
InChIKeyJGISMGQDOBALEI-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.16
Rot. Bonds9

About propyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate

propyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate (PubChem CID 4933629) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is propyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Namepropyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
PubChem CID4933629
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Namepropyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)NC(=S)Nc1ccccc1C(=O)NCc1ccccc1
InChIInChI=1S/C22H25N3O4S/c1-2-14-29-20(27)13-12-19(26)25-22(30)24-18-11-7-6-10-17(18)21(28)23-15-16-8-4-3-5-9-16/h3-11H,2,12-15H2,1H3,(H,23,28)(H2,24,25,26,30)
InChIKeyJGISMGQDOBALEI-UHFFFAOYSA-N
XLogP3.16
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-oxo-4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 4935286
ethyl 4-oxo-4-[[2-(propylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 4946118
ethyl 4-[[2-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17149483
2-methoxyethyl 4-oxo-4-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 17338904
2-(benzoylcarbamothioylamino)-N-benzylbenzamide
CID 4930615
3-phenylpropyl 4-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 17186834
ethyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 4930693
N-benzyl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide
CID 4930662
[2-[2-(benzylcarbamoyl)anilino]-2-oxoethyl] propanoate
CID 9015181
2-methoxyethyl 4-[2-(ethylcarbamoyl)anilino]-4-oxobutanoate
CID 17339136
N-ethyl-2-(pentanoylcarbamothioylamino)benzamide
CID 4949625
propyl 4-[[2-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate
CID 46760847

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of propyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate (CID 4933629) is propyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for propyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for propyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate is CCCOC(=O)CCC(=O)NC(=S)Nc1ccccc1C(=O)NCc1ccccc1.
What is the InChIKey of propyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
The InChIKey is JGISMGQDOBALEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-2-14-29-20(27)13-12-19(26)25-22(30)24-18-11-7-6-10-17(18)21(28)23-15-16-8-4-3-5-9-16/h3-11H,2,12-15H2,1H3,(H,23,28)(H2,24,25,26,30).
What are the key properties of propyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
propyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate has a molecular weight of 427.53 g/mol, XLogP of 3.16, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 4933629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).