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

C19H25N3O4S — CID 2985216

IUPACpropan-2-yl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate
SMILESCC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)CCc1ccccc1
InChIInChI=1S/C19H25N3O4S/c1-13(2)26-17(24)12-15-18(25)20-10-11-22(15)19(27)21-16(23)9-8-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,20,25)(H,21,23,27)
InChIKeyBENCQJNGYYPAJZ-UHFFFAOYSA-N
MW391.49 g/mol
LogP1.16
Rot. Bonds6

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

propan-2-yl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate (PubChem CID 2985216) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is propan-2-yl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate
PubChem CID2985216
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Namepropan-2-yl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate
SMILESCC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)CCc1ccccc1
InChIInChI=1S/C19H25N3O4S/c1-13(2)26-17(24)12-15-18(25)20-10-11-22(15)19(27)21-16(23)9-8-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,20,25)(H,21,23,27)
InChIKeyBENCQJNGYYPAJZ-UHFFFAOYSA-N
XLogP1.16
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 51.16
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 propan-2-yl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate?
The IUPAC name of propan-2-yl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate (CID 2985216) is propan-2-yl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate?
The canonical SMILES for propan-2-yl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate is CC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)CCc1ccccc1.
What is the InChIKey of propan-2-yl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate?
The InChIKey is BENCQJNGYYPAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-13(2)26-17(24)12-15-18(25)20-10-11-22(15)19(27)21-16(23)9-8-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,20,25)(H,21,23,27).
What are the key properties of propan-2-yl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate?
propan-2-yl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate has a molecular weight of 391.49 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate is sourced from PubChem (CID 2985216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).