ethyl 2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetate

C15H19N3O3S — CID 2983599

IUPACethyl 2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetate
SMILESCCOC(=O)CC1C(=O)NCCN1C(=S)Nc1ccccc1
InChIInChI=1S/C15H19N3O3S/c1-2-21-13(19)10-12-14(20)16-8-9-18(12)15(22)17-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,16,20)(H,17,22)
InChIKeySQFMNKRPFQAOSL-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.14
Rot. Bonds4

About ethyl 2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetate

ethyl 2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetate (PubChem CID 2983599) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is ethyl 2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetate
PubChem CID2983599
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Nameethyl 2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetate
SMILESCCOC(=O)CC1C(=O)NCCN1C(=S)Nc1ccccc1
InChIInChI=1S/C15H19N3O3S/c1-2-21-13(19)10-12-14(20)16-8-9-18(12)15(22)17-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,16,20)(H,17,22)
InChIKeySQFMNKRPFQAOSL-UHFFFAOYSA-N
XLogP1.14
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.14
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 2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetate?
The IUPAC name of ethyl 2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetate (CID 2983599) is ethyl 2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetate is CCOC(=O)CC1C(=O)NCCN1C(=S)Nc1ccccc1.
What is the InChIKey of ethyl 2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetate?
The InChIKey is SQFMNKRPFQAOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-2-21-13(19)10-12-14(20)16-8-9-18(12)15(22)17-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,16,20)(H,17,22).
What are the key properties of ethyl 2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetate?
ethyl 2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetate has a molecular weight of 321.40 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetate is sourced from PubChem (CID 2983599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).