ethyl 4-[[(2-methoxyacetyl)amino]carbamothioylamino]benzoate

C13H17N3O4S — CID 2207165

IUPACethyl 4-[[(2-methoxyacetyl)amino]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NNC(=O)COC)cc1
InChIInChI=1S/C13H17N3O4S/c1-3-20-12(18)9-4-6-10(7-5-9)14-13(21)16-15-11(17)8-19-2/h4-7H,3,8H2,1-2H3,(H,15,17)(H2,14,16,21)
InChIKeySPIWIONSMQIGRJ-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.83
Rot. Bonds5

About ethyl 4-[[(2-methoxyacetyl)amino]carbamothioylamino]benzoate

ethyl 4-[[(2-methoxyacetyl)amino]carbamothioylamino]benzoate (PubChem CID 2207165) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is ethyl 4-[[(2-methoxyacetyl)amino]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2-methoxyacetyl)amino]carbamothioylamino]benzoate
PubChem CID2207165
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Nameethyl 4-[[(2-methoxyacetyl)amino]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NNC(=O)COC)cc1
InChIInChI=1S/C13H17N3O4S/c1-3-20-12(18)9-4-6-10(7-5-9)14-13(21)16-15-11(17)8-19-2/h4-7H,3,8H2,1-2H3,(H,15,17)(H2,14,16,21)
InChIKeySPIWIONSMQIGRJ-UHFFFAOYSA-N
XLogP0.83
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', '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-[[(2-methoxyacetyl)amino]carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[[(2-methoxyacetyl)amino]carbamothioylamino]benzoate (CID 2207165) is ethyl 4-[[(2-methoxyacetyl)amino]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[[(2-methoxyacetyl)amino]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[[(2-methoxyacetyl)amino]carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)NNC(=O)COC)cc1.
What is the InChIKey of ethyl 4-[[(2-methoxyacetyl)amino]carbamothioylamino]benzoate?
The InChIKey is SPIWIONSMQIGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-3-20-12(18)9-4-6-10(7-5-9)14-13(21)16-15-11(17)8-19-2/h4-7H,3,8H2,1-2H3,(H,15,17)(H2,14,16,21).
What are the key properties of ethyl 4-[[(2-methoxyacetyl)amino]carbamothioylamino]benzoate?
ethyl 4-[[(2-methoxyacetyl)amino]carbamothioylamino]benzoate has a molecular weight of 311.36 g/mol, XLogP of 0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2-methoxyacetyl)amino]carbamothioylamino]benzoate is sourced from PubChem (CID 2207165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).