diethyl 2-[(pyridine-4-carbothioylamino)methylidene]propanedioate

C14H16N2O4S — CID 3004565

IUPACdiethyl 2-[(pyridine-4-carbothioylamino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNC(=S)c1ccncc1)C(=O)OCC
InChIInChI=1S/C14H16N2O4S/c1-3-19-13(17)11(14(18)20-4-2)9-16-12(21)10-5-7-15-8-6-10/h5-9H,3-4H2,1-2H3,(H,16,21)
InChIKeyRQQUVANRZVDJDT-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.36
Rot. Bonds6

About diethyl 2-[(pyridine-4-carbothioylamino)methylidene]propanedioate

diethyl 2-[(pyridine-4-carbothioylamino)methylidene]propanedioate (PubChem CID 3004565) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is diethyl 2-[(pyridine-4-carbothioylamino)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(pyridine-4-carbothioylamino)methylidene]propanedioate
PubChem CID3004565
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Namediethyl 2-[(pyridine-4-carbothioylamino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNC(=S)c1ccncc1)C(=O)OCC
InChIInChI=1S/C14H16N2O4S/c1-3-19-13(17)11(14(18)20-4-2)9-16-12(21)10-5-7-15-8-6-10/h5-9H,3-4H2,1-2H3,(H,16,21)
InChIKeyRQQUVANRZVDJDT-UHFFFAOYSA-N
XLogP1.36
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(pyridine-4-carbothioylamino)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(pyridine-4-carbothioylamino)methylidene]propanedioate (CID 3004565) is diethyl 2-[(pyridine-4-carbothioylamino)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(pyridine-4-carbothioylamino)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(pyridine-4-carbothioylamino)methylidene]propanedioate is CCOC(=O)C(=CNC(=S)c1ccncc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(pyridine-4-carbothioylamino)methylidene]propanedioate?
The InChIKey is RQQUVANRZVDJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-3-19-13(17)11(14(18)20-4-2)9-16-12(21)10-5-7-15-8-6-10/h5-9H,3-4H2,1-2H3,(H,16,21).
What are the key properties of diethyl 2-[(pyridine-4-carbothioylamino)methylidene]propanedioate?
diethyl 2-[(pyridine-4-carbothioylamino)methylidene]propanedioate has a molecular weight of 308.36 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(pyridine-4-carbothioylamino)methylidene]propanedioate is sourced from PubChem (CID 3004565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).