ethyl 4-(morpholin-4-ylcarbamothioylamino)benzoate

C14H19N3O3S — CID 875695

IUPACethyl 4-(morpholin-4-ylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NN2CCOCC2)cc1
InChIInChI=1S/C14H19N3O3S/c1-2-20-13(18)11-3-5-12(6-4-11)15-14(21)16-17-7-9-19-10-8-17/h3-6H,2,7-10H2,1H3,(H2,15,16,21)
InChIKeyAKBIDGXTIPSOPM-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.40
Rot. Bonds4

About ethyl 4-(morpholin-4-ylcarbamothioylamino)benzoate

ethyl 4-(morpholin-4-ylcarbamothioylamino)benzoate (PubChem CID 875695) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is ethyl 4-(morpholin-4-ylcarbamothioylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(morpholin-4-ylcarbamothioylamino)benzoate
PubChem CID875695
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Nameethyl 4-(morpholin-4-ylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NN2CCOCC2)cc1
InChIInChI=1S/C14H19N3O3S/c1-2-20-13(18)11-3-5-12(6-4-11)15-14(21)16-17-7-9-19-10-8-17/h3-6H,2,7-10H2,1H3,(H2,15,16,21)
InChIKeyAKBIDGXTIPSOPM-UHFFFAOYSA-N
XLogP1.40
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(morpholin-4-ylcarbamothioylamino)benzoate?
The IUPAC name of ethyl 4-(morpholin-4-ylcarbamothioylamino)benzoate (CID 875695) is ethyl 4-(morpholin-4-ylcarbamothioylamino)benzoate.
What is the SMILES notation for ethyl 4-(morpholin-4-ylcarbamothioylamino)benzoate?
The canonical SMILES for ethyl 4-(morpholin-4-ylcarbamothioylamino)benzoate is CCOC(=O)c1ccc(NC(=S)NN2CCOCC2)cc1.
What is the InChIKey of ethyl 4-(morpholin-4-ylcarbamothioylamino)benzoate?
The InChIKey is AKBIDGXTIPSOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-2-20-13(18)11-3-5-12(6-4-11)15-14(21)16-17-7-9-19-10-8-17/h3-6H,2,7-10H2,1H3,(H2,15,16,21).
What are the key properties of ethyl 4-(morpholin-4-ylcarbamothioylamino)benzoate?
ethyl 4-(morpholin-4-ylcarbamothioylamino)benzoate has a molecular weight of 309.39 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(morpholin-4-ylcarbamothioylamino)benzoate is sourced from PubChem (CID 875695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).