ethyl 4-(ethylcarbamothioylamino)butanoate

C9H18N2O2S — CID 115570145

IUPACethyl 4-(ethylcarbamothioylamino)butanoate
SMILESCCNC(=S)NCCCC(=O)OCC
InChIInChI=1S/C9H18N2O2S/c1-3-10-9(14)11-7-5-6-8(12)13-4-2/h3-7H2,1-2H3,(H2,10,11,14)
InChIKeyAYIPDKQYZDRJLM-UHFFFAOYSA-N
MW218.32 g/mol
LogP0.81
Rot. Bonds6

About ethyl 4-(ethylcarbamothioylamino)butanoate

ethyl 4-(ethylcarbamothioylamino)butanoate (PubChem CID 115570145) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is ethyl 4-(ethylcarbamothioylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(ethylcarbamothioylamino)butanoate
PubChem CID115570145
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC Nameethyl 4-(ethylcarbamothioylamino)butanoate
SMILESCCNC(=S)NCCCC(=O)OCC
InChIInChI=1S/C9H18N2O2S/c1-3-10-9(14)11-7-5-6-8(12)13-4-2/h3-7H2,1-2H3,(H2,10,11,14)
InChIKeyAYIPDKQYZDRJLM-UHFFFAOYSA-N
XLogP0.81
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(ethylcarbamothioylamino)butanoate?
The IUPAC name of ethyl 4-(ethylcarbamothioylamino)butanoate (CID 115570145) is ethyl 4-(ethylcarbamothioylamino)butanoate.
What is the SMILES notation for ethyl 4-(ethylcarbamothioylamino)butanoate?
The canonical SMILES for ethyl 4-(ethylcarbamothioylamino)butanoate is CCNC(=S)NCCCC(=O)OCC.
What is the InChIKey of ethyl 4-(ethylcarbamothioylamino)butanoate?
The InChIKey is AYIPDKQYZDRJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-3-10-9(14)11-7-5-6-8(12)13-4-2/h3-7H2,1-2H3,(H2,10,11,14).
What are the key properties of ethyl 4-(ethylcarbamothioylamino)butanoate?
ethyl 4-(ethylcarbamothioylamino)butanoate has a molecular weight of 218.32 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(ethylcarbamothioylamino)butanoate is sourced from PubChem (CID 115570145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).