ethyl 4-(furan-2-ylmethylcarbamothioylamino)benzoate

C15H16N2O3S — CID 845939

IUPACethyl 4-(furan-2-ylmethylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NCc2ccco2)cc1
InChIInChI=1S/C15H16N2O3S/c1-2-19-14(18)11-5-7-12(8-6-11)17-15(21)16-10-13-4-3-9-20-13/h3-9H,2,10H2,1H3,(H2,16,17,21)
InChIKeyRXSCGKLWXDKRPH-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.94
Rot. Bonds5

About ethyl 4-(furan-2-ylmethylcarbamothioylamino)benzoate

ethyl 4-(furan-2-ylmethylcarbamothioylamino)benzoate (PubChem CID 845939) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is ethyl 4-(furan-2-ylmethylcarbamothioylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(furan-2-ylmethylcarbamothioylamino)benzoate
PubChem CID845939
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Nameethyl 4-(furan-2-ylmethylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NCc2ccco2)cc1
InChIInChI=1S/C15H16N2O3S/c1-2-19-14(18)11-5-7-12(8-6-11)17-15(21)16-10-13-4-3-9-20-13/h3-9H,2,10H2,1H3,(H2,16,17,21)
InChIKeyRXSCGKLWXDKRPH-UHFFFAOYSA-N
XLogP2.94
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-(furan-2-ylmethylcarbamothioylamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(furan-2-ylmethylcarbamothioylamino)benzoate?
The IUPAC name of ethyl 4-(furan-2-ylmethylcarbamothioylamino)benzoate (CID 845939) is ethyl 4-(furan-2-ylmethylcarbamothioylamino)benzoate.
What is the SMILES notation for ethyl 4-(furan-2-ylmethylcarbamothioylamino)benzoate?
The canonical SMILES for ethyl 4-(furan-2-ylmethylcarbamothioylamino)benzoate is CCOC(=O)c1ccc(NC(=S)NCc2ccco2)cc1.
What is the InChIKey of ethyl 4-(furan-2-ylmethylcarbamothioylamino)benzoate?
The InChIKey is RXSCGKLWXDKRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-2-19-14(18)11-5-7-12(8-6-11)17-15(21)16-10-13-4-3-9-20-13/h3-9H,2,10H2,1H3,(H2,16,17,21).
What are the key properties of ethyl 4-(furan-2-ylmethylcarbamothioylamino)benzoate?
ethyl 4-(furan-2-ylmethylcarbamothioylamino)benzoate has a molecular weight of 304.37 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(furan-2-ylmethylcarbamothioylamino)benzoate is sourced from PubChem (CID 845939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).