ethyl 4-(butylcarbamothioylamino)butanoate

C11H22N2O2S — CID 115570144

IUPACethyl 4-(butylcarbamothioylamino)butanoate
SMILESCCCCNC(=S)NCCCC(=O)OCC
InChIInChI=1S/C11H22N2O2S/c1-3-5-8-12-11(16)13-9-6-7-10(14)15-4-2/h3-9H2,1-2H3,(H2,12,13,16)
InChIKeyCGMDSSXQSMHLOD-UHFFFAOYSA-N
MW246.38 g/mol
LogP1.59
Rot. Bonds8

About ethyl 4-(butylcarbamothioylamino)butanoate

ethyl 4-(butylcarbamothioylamino)butanoate (PubChem CID 115570144) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is ethyl 4-(butylcarbamothioylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(butylcarbamothioylamino)butanoate
PubChem CID115570144
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Nameethyl 4-(butylcarbamothioylamino)butanoate
SMILESCCCCNC(=S)NCCCC(=O)OCC
InChIInChI=1S/C11H22N2O2S/c1-3-5-8-12-11(16)13-9-6-7-10(14)15-4-2/h3-9H2,1-2H3,(H2,12,13,16)
InChIKeyCGMDSSXQSMHLOD-UHFFFAOYSA-N
XLogP1.59
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 51.59
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-(butylcarbamothioylamino)butanoate?
The IUPAC name of ethyl 4-(butylcarbamothioylamino)butanoate (CID 115570144) is ethyl 4-(butylcarbamothioylamino)butanoate.
What is the SMILES notation for ethyl 4-(butylcarbamothioylamino)butanoate?
The canonical SMILES for ethyl 4-(butylcarbamothioylamino)butanoate is CCCCNC(=S)NCCCC(=O)OCC.
What is the InChIKey of ethyl 4-(butylcarbamothioylamino)butanoate?
The InChIKey is CGMDSSXQSMHLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-3-5-8-12-11(16)13-9-6-7-10(14)15-4-2/h3-9H2,1-2H3,(H2,12,13,16).
What are the key properties of ethyl 4-(butylcarbamothioylamino)butanoate?
ethyl 4-(butylcarbamothioylamino)butanoate has a molecular weight of 246.38 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(butylcarbamothioylamino)butanoate is sourced from PubChem (CID 115570144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).