ethyl 3-oxo-2-(pyridine-3-carbothioylamino)butanoate

C12H14N2O3S — CID 134392086

IUPACethyl 3-oxo-2-(pyridine-3-carbothioylamino)butanoate
SMILESCCOC(=O)C(NC(=S)c1cccnc1)C(C)=O
InChIInChI=1S/C12H14N2O3S/c1-3-17-12(16)10(8(2)15)14-11(18)9-5-4-6-13-7-9/h4-7,10H,3H2,1-2H3,(H,14,18)
InChIKeyUCDWWIOQSBLVEM-UHFFFAOYSA-N
MW266.32 g/mol
LogP0.87
Rot. Bonds5

About ethyl 3-oxo-2-(pyridine-3-carbothioylamino)butanoate

ethyl 3-oxo-2-(pyridine-3-carbothioylamino)butanoate (PubChem CID 134392086) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is ethyl 3-oxo-2-(pyridine-3-carbothioylamino)butanoate.

Molecular Properties

Compound Nameethyl 3-oxo-2-(pyridine-3-carbothioylamino)butanoate
PubChem CID134392086
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Nameethyl 3-oxo-2-(pyridine-3-carbothioylamino)butanoate
SMILESCCOC(=O)C(NC(=S)c1cccnc1)C(C)=O
InChIInChI=1S/C12H14N2O3S/c1-3-17-12(16)10(8(2)15)14-11(18)9-5-4-6-13-7-9/h4-7,10H,3H2,1-2H3,(H,14,18)
InChIKeyUCDWWIOQSBLVEM-UHFFFAOYSA-N
XLogP0.87
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-propan-2-ylpyridine-3-carbothioamide
CID 10241412
diethyl 2-(pyridine-3-carbonyl)butanedioate
CID 45039205
ethyl (2R)-2-acetyl-4,4,4-trifluoro-3-(pyridine-3-carbonylamino)-3-(trifluoromethyl)butanoate
CID 7745671
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
pyridine-3-carbothioylcarbamic acid
CID 123277639
ethyl 3-pyridin-3-ylbut-2-enoate
CID 54400359
ethyl 2-[(2-pyridin-3-ylacetyl)amino]propanoate
CID 62690912
ethyl N-(1-pyridin-3-ylethylideneamino)carbamate
CID 4153346
ethyl 2,2,2-trifluoroacetate;pyridine-3-carboxylic acid
CID 159414829
ethyl (2S)-2-[4-(pyridine-3-carbonyl)phenyl]propanoate
CID 70637609
methyl 2-(pyridine-3-carbonylamino)pentanoate
CID 123866102
ethyl (E)-3-(pyridine-3-carbonylamino)prop-2-enoate
CID 102078444

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-(pyridine-3-carbothioylamino)butanoate?
The IUPAC name of ethyl 3-oxo-2-(pyridine-3-carbothioylamino)butanoate (CID 134392086) is ethyl 3-oxo-2-(pyridine-3-carbothioylamino)butanoate.
What is the SMILES notation for ethyl 3-oxo-2-(pyridine-3-carbothioylamino)butanoate?
The canonical SMILES for ethyl 3-oxo-2-(pyridine-3-carbothioylamino)butanoate is CCOC(=O)C(NC(=S)c1cccnc1)C(C)=O.
What is the InChIKey of ethyl 3-oxo-2-(pyridine-3-carbothioylamino)butanoate?
The InChIKey is UCDWWIOQSBLVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-3-17-12(16)10(8(2)15)14-11(18)9-5-4-6-13-7-9/h4-7,10H,3H2,1-2H3,(H,14,18).
What are the key properties of ethyl 3-oxo-2-(pyridine-3-carbothioylamino)butanoate?
ethyl 3-oxo-2-(pyridine-3-carbothioylamino)butanoate has a molecular weight of 266.32 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-(pyridine-3-carbothioylamino)butanoate is sourced from PubChem (CID 134392086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).