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

C15H21N3O3S — CID 727259

IUPACmethyl 4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)N2CCN(CCO)CC2)cc1
InChIInChI=1S/C15H21N3O3S/c1-21-14(20)12-2-4-13(5-3-12)16-15(22)18-8-6-17(7-9-18)10-11-19/h2-5,19H,6-11H2,1H3,(H,16,22)
InChIKeyCJYUHGVORHXDDH-UHFFFAOYSA-N
MW323.42 g/mol
LogP0.78
Rot. Bonds4

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

methyl 4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]benzoate (PubChem CID 727259) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is methyl 4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]benzoate
PubChem CID727259
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Namemethyl 4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)N2CCN(CCO)CC2)cc1
InChIInChI=1S/C15H21N3O3S/c1-21-14(20)12-2-4-13(5-3-12)16-15(22)18-8-6-17(7-9-18)10-11-19/h2-5,19H,6-11H2,1H3,(H,16,22)
InChIKeyCJYUHGVORHXDDH-UHFFFAOYSA-N
XLogP0.78
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 50.78
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 methyl 4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]benzoate?
The IUPAC name of methyl 4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]benzoate (CID 727259) is methyl 4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]benzoate is COC(=O)c1ccc(NC(=S)N2CCN(CCO)CC2)cc1.
What is the InChIKey of methyl 4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]benzoate?
The InChIKey is CJYUHGVORHXDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-21-14(20)12-2-4-13(5-3-12)16-15(22)18-8-6-17(7-9-18)10-11-19/h2-5,19H,6-11H2,1H3,(H,16,22).
What are the key properties of methyl 4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]benzoate?
methyl 4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]benzoate has a molecular weight of 323.42 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]benzoate is sourced from PubChem (CID 727259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).