2-methoxyethyl 4-[[4-(ethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate

C17H23N3O5S — CID 17234537

IUPAC2-methoxyethyl 4-[[4-(ethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCCNC(=O)c1ccc(NC(=S)NC(=O)CCC(=O)OCCOC)cc1
InChIInChI=1S/C17H23N3O5S/c1-3-18-16(23)12-4-6-13(7-5-12)19-17(26)20-14(21)8-9-15(22)25-11-10-24-2/h4-7H,3,8-11H2,1-2H3,(H,18,23)(H2,19,20,21,26)
InChIKeyODJWRCGQWUXEFQ-UHFFFAOYSA-N
MW381.45 g/mol
LogP1.22
Rot. Bonds9

About 2-methoxyethyl 4-[[4-(ethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate

2-methoxyethyl 4-[[4-(ethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate (PubChem CID 17234537) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is 2-methoxyethyl 4-[[4-(ethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Name2-methoxyethyl 4-[[4-(ethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
PubChem CID17234537
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Name2-methoxyethyl 4-[[4-(ethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCCNC(=O)c1ccc(NC(=S)NC(=O)CCC(=O)OCCOC)cc1
InChIInChI=1S/C17H23N3O5S/c1-3-18-16(23)12-4-6-13(7-5-12)19-17(26)20-14(21)8-9-15(22)25-11-10-24-2/h4-7H,3,8-11H2,1-2H3,(H,18,23)(H2,19,20,21,26)
InChIKeyODJWRCGQWUXEFQ-UHFFFAOYSA-N
XLogP1.22
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

propyl 4-[[4-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17195372
3-phenylpropyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17218457
propyl 4-[(4-carbamoylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4933456
3-phenylpropyl 4-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17205323
2-methoxyethyl 4-[(3,4-dimethylphenyl)carbamothioylamino]-4-oxobutanoate
CID 17338781
propyl 4-oxo-4-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 17205975
2-methoxyethyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate
CID 17067153
N-ethyl-4-[(4-propoxybenzoyl)carbamothioylamino]benzamide
CID 17234514
2-methoxyethyl 4-oxo-4-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioylamino]butanoate
CID 17338866
N-(3-methoxypropyl)-4-(tetradecanoylcarbamothioylamino)benzamide
CID 54791193
ethyl 4-[[4-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17196510
2-methoxyethyl 4-(4-methylanilino)-4-oxobutanoate
CID 17339062

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[[4-(ethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of 2-methoxyethyl 4-[[4-(ethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate (CID 17234537) is 2-methoxyethyl 4-[[4-(ethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for 2-methoxyethyl 4-[[4-(ethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for 2-methoxyethyl 4-[[4-(ethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate is CCNC(=O)c1ccc(NC(=S)NC(=O)CCC(=O)OCCOC)cc1.
What is the InChIKey of 2-methoxyethyl 4-[[4-(ethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
The InChIKey is ODJWRCGQWUXEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-3-18-16(23)12-4-6-13(7-5-12)19-17(26)20-14(21)8-9-15(22)25-11-10-24-2/h4-7H,3,8-11H2,1-2H3,(H,18,23)(H2,19,20,21,26).
What are the key properties of 2-methoxyethyl 4-[[4-(ethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
2-methoxyethyl 4-[[4-(ethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate has a molecular weight of 381.45 g/mol, XLogP of 1.22, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-[[4-(ethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 17234537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).