ethyl 4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]benzoate

C16H23N3O3S — CID 2917487

IUPACethyl 4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N2CCN(CCO)CC2)cc1
InChIInChI=1S/C16H23N3O3S/c1-2-22-15(21)13-3-5-14(6-4-13)17-16(23)19-9-7-18(8-10-19)11-12-20/h3-6,20H,2,7-12H2,1H3,(H,17,23)
InChIKeyLAIKYBPGJIDSCG-UHFFFAOYSA-N
MW337.45 g/mol
LogP1.17
Rot. Bonds5

About ethyl 4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]benzoate

ethyl 4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]benzoate (PubChem CID 2917487) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is ethyl 4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]benzoate
PubChem CID2917487
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Nameethyl 4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N2CCN(CCO)CC2)cc1
InChIInChI=1S/C16H23N3O3S/c1-2-22-15(21)13-3-5-14(6-4-13)17-16(23)19-9-7-18(8-10-19)11-12-20/h3-6,20H,2,7-12H2,1H3,(H,17,23)
InChIKeyLAIKYBPGJIDSCG-UHFFFAOYSA-N
XLogP1.17
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.17
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 ethyl 4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]benzoate (CID 2917487) is ethyl 4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]benzoate is CCOC(=O)c1ccc(NC(=S)N2CCN(CCO)CC2)cc1.
What is the InChIKey of ethyl 4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]benzoate?
The InChIKey is LAIKYBPGJIDSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-2-22-15(21)13-3-5-14(6-4-13)17-16(23)19-9-7-18(8-10-19)11-12-20/h3-6,20H,2,7-12H2,1H3,(H,17,23).
What are the key properties of ethyl 4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]benzoate?
ethyl 4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]benzoate has a molecular weight of 337.45 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]benzoate is sourced from PubChem (CID 2917487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).