propan-2-yl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate

C15H19N3O4S2 — CID 2989049

IUPACpropan-2-yl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate
SMILESCC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1cccs1
InChIInChI=1S/C15H19N3O4S2/c1-9(2)22-12(19)8-10-13(20)16-5-6-18(10)15(23)17-14(21)11-4-3-7-24-11/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,16,20)(H,17,21,23)
InChIKeyIWJZMWXXLWXWNA-UHFFFAOYSA-N
MW369.47 g/mol
LogP0.90
Rot. Bonds4

About propan-2-yl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate

propan-2-yl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate (PubChem CID 2989049) has the molecular formula C15H19N3O4S2 and a molecular weight of 369.47 g/mol. Its IUPAC name is propan-2-yl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate
PubChem CID2989049
Molecular FormulaC15H19N3O4S2
Molecular Weight369.47 g/mol
Exact Mass369.08
IUPAC Namepropan-2-yl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate
SMILESCC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1cccs1
InChIInChI=1S/C15H19N3O4S2/c1-9(2)22-12(19)8-10-13(20)16-5-6-18(10)15(23)17-14(21)11-4-3-7-24-11/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,16,20)(H,17,21,23)
InChIKeyIWJZMWXXLWXWNA-UHFFFAOYSA-N
XLogP0.90
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 propan-2-yl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate?
The IUPAC name of propan-2-yl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate (CID 2989049) is propan-2-yl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate?
The canonical SMILES for propan-2-yl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate is CC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1cccs1.
What is the InChIKey of propan-2-yl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate?
The InChIKey is IWJZMWXXLWXWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S2/c1-9(2)22-12(19)8-10-13(20)16-5-6-18(10)15(23)17-14(21)11-4-3-7-24-11/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,16,20)(H,17,21,23).
What are the key properties of propan-2-yl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate?
propan-2-yl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate has a molecular weight of 369.47 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate is sourced from PubChem (CID 2989049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).