ethyl 4-(3-methoxypropylcarbamothioylamino)butanoate

C11H22N2O3S — CID 113218315

IUPACethyl 4-(3-methoxypropylcarbamothioylamino)butanoate
SMILESCCOC(=O)CCCNC(=S)NCCCOC
InChIInChI=1S/C11H22N2O3S/c1-3-16-10(14)6-4-7-12-11(17)13-8-5-9-15-2/h3-9H2,1-2H3,(H2,12,13,17)
InChIKeyOYNQXXPFHCTXJY-UHFFFAOYSA-N
MW262.37 g/mol
LogP0.83
Rot. Bonds9

About ethyl 4-(3-methoxypropylcarbamothioylamino)butanoate

ethyl 4-(3-methoxypropylcarbamothioylamino)butanoate (PubChem CID 113218315) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is ethyl 4-(3-methoxypropylcarbamothioylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(3-methoxypropylcarbamothioylamino)butanoate
PubChem CID113218315
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Nameethyl 4-(3-methoxypropylcarbamothioylamino)butanoate
SMILESCCOC(=O)CCCNC(=S)NCCCOC
InChIInChI=1S/C11H22N2O3S/c1-3-16-10(14)6-4-7-12-11(17)13-8-5-9-15-2/h3-9H2,1-2H3,(H2,12,13,17)
InChIKeyOYNQXXPFHCTXJY-UHFFFAOYSA-N
XLogP0.83
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 50.83
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-(3-methoxypropylcarbamothioylamino)butanoate?
The IUPAC name of ethyl 4-(3-methoxypropylcarbamothioylamino)butanoate (CID 113218315) is ethyl 4-(3-methoxypropylcarbamothioylamino)butanoate.
What is the SMILES notation for ethyl 4-(3-methoxypropylcarbamothioylamino)butanoate?
The canonical SMILES for ethyl 4-(3-methoxypropylcarbamothioylamino)butanoate is CCOC(=O)CCCNC(=S)NCCCOC.
What is the InChIKey of ethyl 4-(3-methoxypropylcarbamothioylamino)butanoate?
The InChIKey is OYNQXXPFHCTXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-3-16-10(14)6-4-7-12-11(17)13-8-5-9-15-2/h3-9H2,1-2H3,(H2,12,13,17).
What are the key properties of ethyl 4-(3-methoxypropylcarbamothioylamino)butanoate?
ethyl 4-(3-methoxypropylcarbamothioylamino)butanoate has a molecular weight of 262.37 g/mol, XLogP of 0.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methoxypropylcarbamothioylamino)butanoate is sourced from PubChem (CID 113218315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).