ethyl 4-(aminocarbamothioylamino)benzoate

C10H13N3O2S — CID 2823865

IUPACethyl 4-(aminocarbamothioylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NN)cc1
InChIInChI=1S/C10H13N3O2S/c1-2-15-9(14)7-3-5-8(6-4-7)12-10(16)13-11/h3-6H,2,11H2,1H3,(H2,12,13,16)
InChIKeyAFWIXYFUAGZASP-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.02
Rot. Bonds3

About ethyl 4-(aminocarbamothioylamino)benzoate

ethyl 4-(aminocarbamothioylamino)benzoate (PubChem CID 2823865) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is ethyl 4-(aminocarbamothioylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(aminocarbamothioylamino)benzoate
PubChem CID2823865
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Nameethyl 4-(aminocarbamothioylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NN)cc1
InChIInChI=1S/C10H13N3O2S/c1-2-15-9(14)7-3-5-8(6-4-7)12-10(16)13-11/h3-6H,2,11H2,1H3,(H2,12,13,16)
InChIKeyAFWIXYFUAGZASP-UHFFFAOYSA-N
XLogP1.02
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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-(aminocarbamothioylamino)benzoate?
The IUPAC name of ethyl 4-(aminocarbamothioylamino)benzoate (CID 2823865) is ethyl 4-(aminocarbamothioylamino)benzoate.
What is the SMILES notation for ethyl 4-(aminocarbamothioylamino)benzoate?
The canonical SMILES for ethyl 4-(aminocarbamothioylamino)benzoate is CCOC(=O)c1ccc(NC(=S)NN)cc1.
What is the InChIKey of ethyl 4-(aminocarbamothioylamino)benzoate?
The InChIKey is AFWIXYFUAGZASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-2-15-9(14)7-3-5-8(6-4-7)12-10(16)13-11/h3-6H,2,11H2,1H3,(H2,12,13,16).
What are the key properties of ethyl 4-(aminocarbamothioylamino)benzoate?
ethyl 4-(aminocarbamothioylamino)benzoate has a molecular weight of 239.30 g/mol, XLogP of 1.02, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(aminocarbamothioylamino)benzoate is sourced from PubChem (CID 2823865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).