ethyl 4-(pyridin-2-ylcarbamothioylamino)benzoate

C15H15N3O2S — CID 769409

IUPACethyl 4-(pyridin-2-ylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=S)Nc2ccccn2)cc1
InChIInChI=1S/C15H15N3O2S/c1-2-20-14(19)11-6-8-12(9-7-11)17-15(21)18-13-5-3-4-10-16-13/h3-10H,2H2,1H3,(H2,16,17,18,21)
InChIKeyDULNHHLNTIHORE-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.07
Rot. Bonds4

About ethyl 4-(pyridin-2-ylcarbamothioylamino)benzoate

ethyl 4-(pyridin-2-ylcarbamothioylamino)benzoate (PubChem CID 769409) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is ethyl 4-(pyridin-2-ylcarbamothioylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(pyridin-2-ylcarbamothioylamino)benzoate
PubChem CID769409
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Nameethyl 4-(pyridin-2-ylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=S)Nc2ccccn2)cc1
InChIInChI=1S/C15H15N3O2S/c1-2-20-14(19)11-6-8-12(9-7-11)17-15(21)18-13-5-3-4-10-16-13/h3-10H,2H2,1H3,(H2,16,17,18,21)
InChIKeyDULNHHLNTIHORE-UHFFFAOYSA-N
XLogP3.07
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(pyridin-2-ylcarbamothioylamino)benzoate?
The IUPAC name of ethyl 4-(pyridin-2-ylcarbamothioylamino)benzoate (CID 769409) is ethyl 4-(pyridin-2-ylcarbamothioylamino)benzoate.
What is the SMILES notation for ethyl 4-(pyridin-2-ylcarbamothioylamino)benzoate?
The canonical SMILES for ethyl 4-(pyridin-2-ylcarbamothioylamino)benzoate is CCOC(=O)c1ccc(NC(=S)Nc2ccccn2)cc1.
What is the InChIKey of ethyl 4-(pyridin-2-ylcarbamothioylamino)benzoate?
The InChIKey is DULNHHLNTIHORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-2-20-14(19)11-6-8-12(9-7-11)17-15(21)18-13-5-3-4-10-16-13/h3-10H,2H2,1H3,(H2,16,17,18,21).
What are the key properties of ethyl 4-(pyridin-2-ylcarbamothioylamino)benzoate?
ethyl 4-(pyridin-2-ylcarbamothioylamino)benzoate has a molecular weight of 301.37 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(pyridin-2-ylcarbamothioylamino)benzoate is sourced from PubChem (CID 769409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).