ethyl 4-(1-methoxypropan-2-ylcarbamothioylamino)butanoate

C11H22N2O3S — CID 113218314

IUPACethyl 4-(1-methoxypropan-2-ylcarbamothioylamino)butanoate
SMILESCCOC(=O)CCCNC(=S)NC(C)COC
InChIInChI=1S/C11H22N2O3S/c1-4-16-10(14)6-5-7-12-11(17)13-9(2)8-15-3/h9H,4-8H2,1-3H3,(H2,12,13,17)
InChIKeyUWTFOGWUABUNGU-UHFFFAOYSA-N
MW262.37 g/mol
LogP0.83
Rot. Bonds8

About ethyl 4-(1-methoxypropan-2-ylcarbamothioylamino)butanoate

ethyl 4-(1-methoxypropan-2-ylcarbamothioylamino)butanoate (PubChem CID 113218314) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is ethyl 4-(1-methoxypropan-2-ylcarbamothioylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(1-methoxypropan-2-ylcarbamothioylamino)butanoate
PubChem CID113218314
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Nameethyl 4-(1-methoxypropan-2-ylcarbamothioylamino)butanoate
SMILESCCOC(=O)CCCNC(=S)NC(C)COC
InChIInChI=1S/C11H22N2O3S/c1-4-16-10(14)6-5-7-12-11(17)13-9(2)8-15-3/h9H,4-8H2,1-3H3,(H2,12,13,17)
InChIKeyUWTFOGWUABUNGU-UHFFFAOYSA-N
XLogP0.83
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
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'}

Analyze ethyl 4-(1-methoxypropan-2-ylcarbamothioylamino)butanoate 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-(1-methoxypropan-2-ylcarbamothioylamino)butanoate?
The IUPAC name of ethyl 4-(1-methoxypropan-2-ylcarbamothioylamino)butanoate (CID 113218314) is ethyl 4-(1-methoxypropan-2-ylcarbamothioylamino)butanoate.
What is the SMILES notation for ethyl 4-(1-methoxypropan-2-ylcarbamothioylamino)butanoate?
The canonical SMILES for ethyl 4-(1-methoxypropan-2-ylcarbamothioylamino)butanoate is CCOC(=O)CCCNC(=S)NC(C)COC.
What is the InChIKey of ethyl 4-(1-methoxypropan-2-ylcarbamothioylamino)butanoate?
The InChIKey is UWTFOGWUABUNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-4-16-10(14)6-5-7-12-11(17)13-9(2)8-15-3/h9H,4-8H2,1-3H3,(H2,12,13,17).
What are the key properties of ethyl 4-(1-methoxypropan-2-ylcarbamothioylamino)butanoate?
ethyl 4-(1-methoxypropan-2-ylcarbamothioylamino)butanoate has a molecular weight of 262.37 g/mol, XLogP of 0.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-methoxypropan-2-ylcarbamothioylamino)butanoate is sourced from PubChem (CID 113218314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).