propyl 4-[(4-carbamoylphenyl)carbamothioylamino]-4-oxobutanoate

C15H19N3O4S — CID 4933456

IUPACpropyl 4-[(4-carbamoylphenyl)carbamothioylamino]-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)NC(=S)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C15H19N3O4S/c1-2-9-22-13(20)8-7-12(19)18-15(23)17-11-5-3-10(4-6-11)14(16)21/h3-6H,2,7-9H2,1H3,(H2,16,21)(H2,17,18,19,23)
InChIKeyLRYUWDFVTZTWSR-UHFFFAOYSA-N
MW337.40 g/mol
LogP1.33
Rot. Bonds7

About propyl 4-[(4-carbamoylphenyl)carbamothioylamino]-4-oxobutanoate

propyl 4-[(4-carbamoylphenyl)carbamothioylamino]-4-oxobutanoate (PubChem CID 4933456) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is propyl 4-[(4-carbamoylphenyl)carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Namepropyl 4-[(4-carbamoylphenyl)carbamothioylamino]-4-oxobutanoate
PubChem CID4933456
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Namepropyl 4-[(4-carbamoylphenyl)carbamothioylamino]-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)NC(=S)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C15H19N3O4S/c1-2-9-22-13(20)8-7-12(19)18-15(23)17-11-5-3-10(4-6-11)14(16)21/h3-6H,2,7-9H2,1H3,(H2,16,21)(H2,17,18,19,23)
InChIKeyLRYUWDFVTZTWSR-UHFFFAOYSA-N
XLogP1.33
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.33
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-[[4-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17195372
propyl 4-(butanoylcarbamothioylamino)benzoate
CID 2187200
2-methoxyethyl 4-[[4-(ethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17234537
propyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobutanoate
CID 4950056
propyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate
CID 17252544
propyl 4-[[3-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17233246
propyl 4-[[3-(dimethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17232100
propyl 4-[[(4-anilino-4-oxobutanoyl)amino]carbamothioylamino]-4-oxobutanoate
CID 4933695
propyl 4-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 26164992
propyl 4-oxo-4-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 17205975
propyl 4-(tetradecanoylcarbamothioylamino)benzoate
CID 54791851
ethyl 4-[[4-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17196510

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(4-carbamoylphenyl)carbamothioylamino]-4-oxobutanoate?
The IUPAC name of propyl 4-[(4-carbamoylphenyl)carbamothioylamino]-4-oxobutanoate (CID 4933456) is propyl 4-[(4-carbamoylphenyl)carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for propyl 4-[(4-carbamoylphenyl)carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for propyl 4-[(4-carbamoylphenyl)carbamothioylamino]-4-oxobutanoate is CCCOC(=O)CCC(=O)NC(=S)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of propyl 4-[(4-carbamoylphenyl)carbamothioylamino]-4-oxobutanoate?
The InChIKey is LRYUWDFVTZTWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-2-9-22-13(20)8-7-12(19)18-15(23)17-11-5-3-10(4-6-11)14(16)21/h3-6H,2,7-9H2,1H3,(H2,16,21)(H2,17,18,19,23).
What are the key properties of propyl 4-[(4-carbamoylphenyl)carbamothioylamino]-4-oxobutanoate?
propyl 4-[(4-carbamoylphenyl)carbamothioylamino]-4-oxobutanoate has a molecular weight of 337.40 g/mol, XLogP of 1.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(4-carbamoylphenyl)carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 4933456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).