ethyl 4-[(carbamothioylhydrazinylidene)methyl]-5,5-dimethyl-2-oxofuran-3-carboxylate

C11H15N3O4S — CID 3827320

IUPACethyl 4-[(carbamothioylhydrazinylidene)methyl]-5,5-dimethyl-2-oxofuran-3-carboxylate
SMILESCCOC(=O)C1=C(C=NNC(N)=S)C(C)(C)OC1=O
InChIInChI=1S/C11H15N3O4S/c1-4-17-8(15)7-6(5-13-14-10(12)19)11(2,3)18-9(7)16/h5H,4H2,1-3H3,(H3,12,14,19)
InChIKeyQBDUAIHSLFAWMM-UHFFFAOYSA-N
MW285.33 g/mol
LogP0.00
Rot. Bonds4

About ethyl 4-[(carbamothioylhydrazinylidene)methyl]-5,5-dimethyl-2-oxofuran-3-carboxylate

ethyl 4-[(carbamothioylhydrazinylidene)methyl]-5,5-dimethyl-2-oxofuran-3-carboxylate (PubChem CID 3827320) has the molecular formula C11H15N3O4S and a molecular weight of 285.33 g/mol. Its IUPAC name is ethyl 4-[(carbamothioylhydrazinylidene)methyl]-5,5-dimethyl-2-oxofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(carbamothioylhydrazinylidene)methyl]-5,5-dimethyl-2-oxofuran-3-carboxylate
PubChem CID3827320
Molecular FormulaC11H15N3O4S
Molecular Weight285.33 g/mol
Exact Mass285.08
IUPAC Nameethyl 4-[(carbamothioylhydrazinylidene)methyl]-5,5-dimethyl-2-oxofuran-3-carboxylate
SMILESCCOC(=O)C1=C(C=NNC(N)=S)C(C)(C)OC1=O
InChIInChI=1S/C11H15N3O4S/c1-4-17-8(15)7-6(5-13-14-10(12)19)11(2,3)18-9(7)16/h5H,4H2,1-3H3,(H3,12,14,19)
InChIKeyQBDUAIHSLFAWMM-UHFFFAOYSA-N
XLogP0.00
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(carbamothioylhydrazinylidene)methyl]-5,5-dimethyl-2-oxofuran-3-carboxylate?
The IUPAC name of ethyl 4-[(carbamothioylhydrazinylidene)methyl]-5,5-dimethyl-2-oxofuran-3-carboxylate (CID 3827320) is ethyl 4-[(carbamothioylhydrazinylidene)methyl]-5,5-dimethyl-2-oxofuran-3-carboxylate.
What is the SMILES notation for ethyl 4-[(carbamothioylhydrazinylidene)methyl]-5,5-dimethyl-2-oxofuran-3-carboxylate?
The canonical SMILES for ethyl 4-[(carbamothioylhydrazinylidene)methyl]-5,5-dimethyl-2-oxofuran-3-carboxylate is CCOC(=O)C1=C(C=NNC(N)=S)C(C)(C)OC1=O.
What is the InChIKey of ethyl 4-[(carbamothioylhydrazinylidene)methyl]-5,5-dimethyl-2-oxofuran-3-carboxylate?
The InChIKey is QBDUAIHSLFAWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S/c1-4-17-8(15)7-6(5-13-14-10(12)19)11(2,3)18-9(7)16/h5H,4H2,1-3H3,(H3,12,14,19).
What are the key properties of ethyl 4-[(carbamothioylhydrazinylidene)methyl]-5,5-dimethyl-2-oxofuran-3-carboxylate?
ethyl 4-[(carbamothioylhydrazinylidene)methyl]-5,5-dimethyl-2-oxofuran-3-carboxylate has a molecular weight of 285.33 g/mol, XLogP of 0.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(carbamothioylhydrazinylidene)methyl]-5,5-dimethyl-2-oxofuran-3-carboxylate is sourced from PubChem (CID 3827320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).