2-methoxyethyl 4-[(3-cyanophenyl)carbamothioylamino]-4-oxobutanoate

C15H17N3O4S — CID 17338801

IUPAC2-methoxyethyl 4-[(3-cyanophenyl)carbamothioylamino]-4-oxobutanoate
SMILESCOCCOC(=O)CCC(=O)NC(=S)Nc1cccc(C#N)c1
InChIInChI=1S/C15H17N3O4S/c1-21-7-8-22-14(20)6-5-13(19)18-15(23)17-12-4-2-3-11(9-12)10-16/h2-4,9H,5-8H2,1H3,(H2,17,18,19,23)
InChIKeyVYSLKEKOQSOWQW-UHFFFAOYSA-N
MW335.38 g/mol
LogP1.34
Rot. Bonds7

About 2-methoxyethyl 4-[(3-cyanophenyl)carbamothioylamino]-4-oxobutanoate

2-methoxyethyl 4-[(3-cyanophenyl)carbamothioylamino]-4-oxobutanoate (PubChem CID 17338801) has the molecular formula C15H17N3O4S and a molecular weight of 335.38 g/mol. Its IUPAC name is 2-methoxyethyl 4-[(3-cyanophenyl)carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Name2-methoxyethyl 4-[(3-cyanophenyl)carbamothioylamino]-4-oxobutanoate
PubChem CID17338801
Molecular FormulaC15H17N3O4S
Molecular Weight335.38 g/mol
Exact Mass335.09
IUPAC Name2-methoxyethyl 4-[(3-cyanophenyl)carbamothioylamino]-4-oxobutanoate
SMILESCOCCOC(=O)CCC(=O)NC(=S)Nc1cccc(C#N)c1
InChIInChI=1S/C15H17N3O4S/c1-21-7-8-22-14(20)6-5-13(19)18-15(23)17-12-4-2-3-11(9-12)10-16/h2-4,9H,5-8H2,1H3,(H2,17,18,19,23)
InChIKeyVYSLKEKOQSOWQW-UHFFFAOYSA-N
XLogP1.34
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 51.34
H-Bond Donors ≤ 52
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

N-[(3-cyanophenyl)carbamothioyl]hexanamide
CID 4954024
2-methoxyethyl 4-[(3,4-dimethylphenyl)carbamothioylamino]-4-oxobutanoate
CID 17338781
2-methoxyethyl 4-oxo-4-[(3-prop-2-enoxyphenyl)carbamothioylamino]butanoate
CID 17086874
propyl 4-[[3-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17233246
3-phenylpropyl 4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17187712
N-[(3-cyanophenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4952979
N-[(3-cyanophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955211
2-methoxyethyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate
CID 17067153
2-(4-tert-butylphenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide
CID 5118089
propyl 4-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 26164992
2-phenylethyl 4-oxo-4-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 17197716
3-phenylpropyl 4-oxo-4-[(3-propan-2-yloxyphenyl)carbamothioylamino]butanoate
CID 17154880

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[(3-cyanophenyl)carbamothioylamino]-4-oxobutanoate?
The IUPAC name of 2-methoxyethyl 4-[(3-cyanophenyl)carbamothioylamino]-4-oxobutanoate (CID 17338801) is 2-methoxyethyl 4-[(3-cyanophenyl)carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for 2-methoxyethyl 4-[(3-cyanophenyl)carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for 2-methoxyethyl 4-[(3-cyanophenyl)carbamothioylamino]-4-oxobutanoate is COCCOC(=O)CCC(=O)NC(=S)Nc1cccc(C#N)c1.
What is the InChIKey of 2-methoxyethyl 4-[(3-cyanophenyl)carbamothioylamino]-4-oxobutanoate?
The InChIKey is VYSLKEKOQSOWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-21-7-8-22-14(20)6-5-13(19)18-15(23)17-12-4-2-3-11(9-12)10-16/h2-4,9H,5-8H2,1H3,(H2,17,18,19,23).
What are the key properties of 2-methoxyethyl 4-[(3-cyanophenyl)carbamothioylamino]-4-oxobutanoate?
2-methoxyethyl 4-[(3-cyanophenyl)carbamothioylamino]-4-oxobutanoate has a molecular weight of 335.38 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-[(3-cyanophenyl)carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 17338801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).