ethyl 4-oxo-4-[[2-(propylcarbamoyl)phenyl]carbamothioylamino]butanoate

C17H23N3O4S — CID 4946118

IUPACethyl 4-oxo-4-[[2-(propylcarbamoyl)phenyl]carbamothioylamino]butanoate
SMILESCCCNC(=O)c1ccccc1NC(=S)NC(=O)CCC(=O)OCC
InChIInChI=1S/C17H23N3O4S/c1-3-11-18-16(23)12-7-5-6-8-13(12)19-17(25)20-14(21)9-10-15(22)24-4-2/h5-8H,3-4,9-11H2,1-2H3,(H,18,23)(H2,19,20,21,25)
InChIKeyOWVHCKPWDQBYNB-UHFFFAOYSA-N
MW365.46 g/mol
LogP1.98
Rot. Bonds8

About ethyl 4-oxo-4-[[2-(propylcarbamoyl)phenyl]carbamothioylamino]butanoate

ethyl 4-oxo-4-[[2-(propylcarbamoyl)phenyl]carbamothioylamino]butanoate (PubChem CID 4946118) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is ethyl 4-oxo-4-[[2-(propylcarbamoyl)phenyl]carbamothioylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-[[2-(propylcarbamoyl)phenyl]carbamothioylamino]butanoate
PubChem CID4946118
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Nameethyl 4-oxo-4-[[2-(propylcarbamoyl)phenyl]carbamothioylamino]butanoate
SMILESCCCNC(=O)c1ccccc1NC(=S)NC(=O)CCC(=O)OCC
InChIInChI=1S/C17H23N3O4S/c1-3-11-18-16(23)12-7-5-6-8-13(12)19-17(25)20-14(21)9-10-15(22)24-4-2/h5-8H,3-4,9-11H2,1-2H3,(H,18,23)(H2,19,20,21,25)
InChIKeyOWVHCKPWDQBYNB-UHFFFAOYSA-N
XLogP1.98
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 51.98
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

ethyl 4-[[2-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17149483
propyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 4933629
ethyl 4-[[2-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 4938077
N-ethyl-2-(pentanoylcarbamothioylamino)benzamide
CID 4949625
2-methoxyethyl 4-oxo-4-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 17338904
propyl 4-oxo-4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 4935286
2-hydrazinyl-N-propylbenzamide
CID 62238054
ethyl 4-oxo-4-[(2-prop-2-enoxyphenyl)carbamothioylamino]butanoate
CID 17098272
2-methoxyethyl 4-[2-(ethylcarbamoyl)anilino]-4-oxobutanoate
CID 17339136
ethyl (E)-4-[[2-(2-hydroxyethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17351299
ethyl 4-[(5-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4937758
2-[(2-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide
CID 4946023

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-[[2-(propylcarbamoyl)phenyl]carbamothioylamino]butanoate?
The IUPAC name of ethyl 4-oxo-4-[[2-(propylcarbamoyl)phenyl]carbamothioylamino]butanoate (CID 4946118) is ethyl 4-oxo-4-[[2-(propylcarbamoyl)phenyl]carbamothioylamino]butanoate.
What is the SMILES notation for ethyl 4-oxo-4-[[2-(propylcarbamoyl)phenyl]carbamothioylamino]butanoate?
The canonical SMILES for ethyl 4-oxo-4-[[2-(propylcarbamoyl)phenyl]carbamothioylamino]butanoate is CCCNC(=O)c1ccccc1NC(=S)NC(=O)CCC(=O)OCC.
What is the InChIKey of ethyl 4-oxo-4-[[2-(propylcarbamoyl)phenyl]carbamothioylamino]butanoate?
The InChIKey is OWVHCKPWDQBYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-3-11-18-16(23)12-7-5-6-8-13(12)19-17(25)20-14(21)9-10-15(22)24-4-2/h5-8H,3-4,9-11H2,1-2H3,(H,18,23)(H2,19,20,21,25).
What are the key properties of ethyl 4-oxo-4-[[2-(propylcarbamoyl)phenyl]carbamothioylamino]butanoate?
ethyl 4-oxo-4-[[2-(propylcarbamoyl)phenyl]carbamothioylamino]butanoate has a molecular weight of 365.46 g/mol, XLogP of 1.98, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-[[2-(propylcarbamoyl)phenyl]carbamothioylamino]butanoate is sourced from PubChem (CID 4946118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).