ethyl 4-acetyl-2-(cyclohexylcarbamothioylamino)-5-methylfuran-3-carboxylate

C17H24N2O4S — CID 108782926

IUPACethyl 4-acetyl-2-(cyclohexylcarbamothioylamino)-5-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC2CCCCC2)oc(C)c1C(C)=O
InChIInChI=1S/C17H24N2O4S/c1-4-22-16(21)14-13(10(2)20)11(3)23-15(14)19-17(24)18-12-8-6-5-7-9-12/h12H,4-9H2,1-3H3,(H2,18,19,24)
InChIKeyVPDKOEDBQYAUPM-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.59
Rot. Bonds5

About ethyl 4-acetyl-2-(cyclohexylcarbamothioylamino)-5-methylfuran-3-carboxylate

ethyl 4-acetyl-2-(cyclohexylcarbamothioylamino)-5-methylfuran-3-carboxylate (PubChem CID 108782926) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is ethyl 4-acetyl-2-(cyclohexylcarbamothioylamino)-5-methylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-2-(cyclohexylcarbamothioylamino)-5-methylfuran-3-carboxylate
PubChem CID108782926
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Nameethyl 4-acetyl-2-(cyclohexylcarbamothioylamino)-5-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC2CCCCC2)oc(C)c1C(C)=O
InChIInChI=1S/C17H24N2O4S/c1-4-22-16(21)14-13(10(2)20)11(3)23-15(14)19-17(24)18-12-8-6-5-7-9-12/h12H,4-9H2,1-3H3,(H2,18,19,24)
InChIKeyVPDKOEDBQYAUPM-UHFFFAOYSA-N
XLogP3.59
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-2-(cyclohexylcarbamothioylamino)-5-methylfuran-3-carboxylate?
The IUPAC name of ethyl 4-acetyl-2-(cyclohexylcarbamothioylamino)-5-methylfuran-3-carboxylate (CID 108782926) is ethyl 4-acetyl-2-(cyclohexylcarbamothioylamino)-5-methylfuran-3-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-2-(cyclohexylcarbamothioylamino)-5-methylfuran-3-carboxylate?
The canonical SMILES for ethyl 4-acetyl-2-(cyclohexylcarbamothioylamino)-5-methylfuran-3-carboxylate is CCOC(=O)c1c(NC(=S)NC2CCCCC2)oc(C)c1C(C)=O.
What is the InChIKey of ethyl 4-acetyl-2-(cyclohexylcarbamothioylamino)-5-methylfuran-3-carboxylate?
The InChIKey is VPDKOEDBQYAUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-4-22-16(21)14-13(10(2)20)11(3)23-15(14)19-17(24)18-12-8-6-5-7-9-12/h12H,4-9H2,1-3H3,(H2,18,19,24).
What are the key properties of ethyl 4-acetyl-2-(cyclohexylcarbamothioylamino)-5-methylfuran-3-carboxylate?
ethyl 4-acetyl-2-(cyclohexylcarbamothioylamino)-5-methylfuran-3-carboxylate has a molecular weight of 352.46 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-2-(cyclohexylcarbamothioylamino)-5-methylfuran-3-carboxylate is sourced from PubChem (CID 108782926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).