methyl 4-(morpholin-4-ylcarbamothioylamino)benzoate

C13H17N3O3S — CID 728341

IUPACmethyl 4-(morpholin-4-ylcarbamothioylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=S)NN2CCOCC2)cc1
InChIInChI=1S/C13H17N3O3S/c1-18-12(17)10-2-4-11(5-3-10)14-13(20)15-16-6-8-19-9-7-16/h2-5H,6-9H2,1H3,(H2,14,15,20)
InChIKeyUAWYUNOBPBCCGX-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.01
Rot. Bonds3

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

methyl 4-(morpholin-4-ylcarbamothioylamino)benzoate (PubChem CID 728341) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is methyl 4-(morpholin-4-ylcarbamothioylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(morpholin-4-ylcarbamothioylamino)benzoate
PubChem CID728341
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Namemethyl 4-(morpholin-4-ylcarbamothioylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=S)NN2CCOCC2)cc1
InChIInChI=1S/C13H17N3O3S/c1-18-12(17)10-2-4-11(5-3-10)14-13(20)15-16-6-8-19-9-7-16/h2-5H,6-9H2,1H3,(H2,14,15,20)
InChIKeyUAWYUNOBPBCCGX-UHFFFAOYSA-N
XLogP1.01
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.01
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 methyl 4-(morpholin-4-ylcarbamothioylamino)benzoate?
The IUPAC name of methyl 4-(morpholin-4-ylcarbamothioylamino)benzoate (CID 728341) is methyl 4-(morpholin-4-ylcarbamothioylamino)benzoate.
What is the SMILES notation for methyl 4-(morpholin-4-ylcarbamothioylamino)benzoate?
The canonical SMILES for methyl 4-(morpholin-4-ylcarbamothioylamino)benzoate is COC(=O)c1ccc(NC(=S)NN2CCOCC2)cc1.
What is the InChIKey of methyl 4-(morpholin-4-ylcarbamothioylamino)benzoate?
The InChIKey is UAWYUNOBPBCCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-18-12(17)10-2-4-11(5-3-10)14-13(20)15-16-6-8-19-9-7-16/h2-5H,6-9H2,1H3,(H2,14,15,20).
What are the key properties of methyl 4-(morpholin-4-ylcarbamothioylamino)benzoate?
methyl 4-(morpholin-4-ylcarbamothioylamino)benzoate has a molecular weight of 295.36 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(morpholin-4-ylcarbamothioylamino)benzoate is sourced from PubChem (CID 728341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).