ethyl 4-(2-methoxyethylcarbamothioylamino)butanoate

C10H20N2O3S — CID 115570146

IUPACethyl 4-(2-methoxyethylcarbamothioylamino)butanoate
SMILESCCOC(=O)CCCNC(=S)NCCOC
InChIInChI=1S/C10H20N2O3S/c1-3-15-9(13)5-4-6-11-10(16)12-7-8-14-2/h3-8H2,1-2H3,(H2,11,12,16)
InChIKeyTYFLKKGXQFCVOU-UHFFFAOYSA-N
MW248.35 g/mol
LogP0.44
Rot. Bonds8

About ethyl 4-(2-methoxyethylcarbamothioylamino)butanoate

ethyl 4-(2-methoxyethylcarbamothioylamino)butanoate (PubChem CID 115570146) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is ethyl 4-(2-methoxyethylcarbamothioylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(2-methoxyethylcarbamothioylamino)butanoate
PubChem CID115570146
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Nameethyl 4-(2-methoxyethylcarbamothioylamino)butanoate
SMILESCCOC(=O)CCCNC(=S)NCCOC
InChIInChI=1S/C10H20N2O3S/c1-3-15-9(13)5-4-6-11-10(16)12-7-8-14-2/h3-8H2,1-2H3,(H2,11,12,16)
InChIKeyTYFLKKGXQFCVOU-UHFFFAOYSA-N
XLogP0.44
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-methoxyethylcarbamothioylamino)butanoate?
The IUPAC name of ethyl 4-(2-methoxyethylcarbamothioylamino)butanoate (CID 115570146) is ethyl 4-(2-methoxyethylcarbamothioylamino)butanoate.
What is the SMILES notation for ethyl 4-(2-methoxyethylcarbamothioylamino)butanoate?
The canonical SMILES for ethyl 4-(2-methoxyethylcarbamothioylamino)butanoate is CCOC(=O)CCCNC(=S)NCCOC.
What is the InChIKey of ethyl 4-(2-methoxyethylcarbamothioylamino)butanoate?
The InChIKey is TYFLKKGXQFCVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-3-15-9(13)5-4-6-11-10(16)12-7-8-14-2/h3-8H2,1-2H3,(H2,11,12,16).
What are the key properties of ethyl 4-(2-methoxyethylcarbamothioylamino)butanoate?
ethyl 4-(2-methoxyethylcarbamothioylamino)butanoate has a molecular weight of 248.35 g/mol, XLogP of 0.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methoxyethylcarbamothioylamino)butanoate is sourced from PubChem (CID 115570146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).