ethyl 4-(3-morpholin-4-ylpropylcarbamothioylamino)benzoate

C17H25N3O3S — CID 2731182

IUPACethyl 4-(3-morpholin-4-ylpropylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NCCCN2CCOCC2)cc1
InChIInChI=1S/C17H25N3O3S/c1-2-23-16(21)14-4-6-15(7-5-14)19-17(24)18-8-3-9-20-10-12-22-13-11-20/h4-7H,2-3,8-13H2,1H3,(H2,18,19,24)
InChIKeyXANKLBNGMGBSQJ-UHFFFAOYSA-N
MW351.47 g/mol
LogP1.87
Rot. Bonds7

About ethyl 4-(3-morpholin-4-ylpropylcarbamothioylamino)benzoate

ethyl 4-(3-morpholin-4-ylpropylcarbamothioylamino)benzoate (PubChem CID 2731182) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is ethyl 4-(3-morpholin-4-ylpropylcarbamothioylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(3-morpholin-4-ylpropylcarbamothioylamino)benzoate
PubChem CID2731182
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Nameethyl 4-(3-morpholin-4-ylpropylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NCCCN2CCOCC2)cc1
InChIInChI=1S/C17H25N3O3S/c1-2-23-16(21)14-4-6-15(7-5-14)19-17(24)18-8-3-9-20-10-12-22-13-11-20/h4-7H,2-3,8-13H2,1H3,(H2,18,19,24)
InChIKeyXANKLBNGMGBSQJ-UHFFFAOYSA-N
XLogP1.87
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-morpholin-4-ylpropylcarbamothioylamino)benzoate?
The IUPAC name of ethyl 4-(3-morpholin-4-ylpropylcarbamothioylamino)benzoate (CID 2731182) is ethyl 4-(3-morpholin-4-ylpropylcarbamothioylamino)benzoate.
What is the SMILES notation for ethyl 4-(3-morpholin-4-ylpropylcarbamothioylamino)benzoate?
The canonical SMILES for ethyl 4-(3-morpholin-4-ylpropylcarbamothioylamino)benzoate is CCOC(=O)c1ccc(NC(=S)NCCCN2CCOCC2)cc1.
What is the InChIKey of ethyl 4-(3-morpholin-4-ylpropylcarbamothioylamino)benzoate?
The InChIKey is XANKLBNGMGBSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-2-23-16(21)14-4-6-15(7-5-14)19-17(24)18-8-3-9-20-10-12-22-13-11-20/h4-7H,2-3,8-13H2,1H3,(H2,18,19,24).
What are the key properties of ethyl 4-(3-morpholin-4-ylpropylcarbamothioylamino)benzoate?
ethyl 4-(3-morpholin-4-ylpropylcarbamothioylamino)benzoate has a molecular weight of 351.47 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-morpholin-4-ylpropylcarbamothioylamino)benzoate is sourced from PubChem (CID 2731182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).