ethyl 4-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]benzoate

C19H22N4O2S — CID 1316575

IUPACethyl 4-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C19H22N4O2S/c1-2-25-18(24)15-6-8-16(9-7-15)21-19(26)23-13-11-22(12-14-23)17-5-3-4-10-20-17/h3-10H,2,11-14H2,1H3,(H,21,26)
InChIKeyUYELBBIQVCDVAQ-UHFFFAOYSA-N
MW370.48 g/mol
LogP2.78
Rot. Bonds4

About ethyl 4-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]benzoate

ethyl 4-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]benzoate (PubChem CID 1316575) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is ethyl 4-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]benzoate
PubChem CID1316575
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Nameethyl 4-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C19H22N4O2S/c1-2-25-18(24)15-6-8-16(9-7-15)21-19(26)23-13-11-22(12-14-23)17-5-3-4-10-20-17/h3-10H,2,11-14H2,1H3,(H,21,26)
InChIKeyUYELBBIQVCDVAQ-UHFFFAOYSA-N
XLogP2.78
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 52.78
H-Bond Donors ≤ 51
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-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]benzoate?
The IUPAC name of ethyl 4-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]benzoate (CID 1316575) is ethyl 4-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]benzoate is CCOC(=O)c1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1.
What is the InChIKey of ethyl 4-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]benzoate?
The InChIKey is UYELBBIQVCDVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-2-25-18(24)15-6-8-16(9-7-15)21-19(26)23-13-11-22(12-14-23)17-5-3-4-10-20-17/h3-10H,2,11-14H2,1H3,(H,21,26).
What are the key properties of ethyl 4-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]benzoate?
ethyl 4-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]benzoate has a molecular weight of 370.48 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]benzoate is sourced from PubChem (CID 1316575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).