propan-2-yl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate

C17H21N3O4S — CID 2991801

IUPACpropan-2-yl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
SMILESCC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccccc1
InChIInChI=1S/C17H21N3O4S/c1-11(2)24-14(21)10-13-16(23)18-8-9-20(13)17(25)19-15(22)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,18,23)(H,19,22,25)
InChIKeyPKTOVMSUBJALGW-UHFFFAOYSA-N
MW363.44 g/mol
LogP0.84
Rot. Bonds4

About propan-2-yl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate

propan-2-yl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 2991801) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is propan-2-yl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
PubChem CID2991801
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Namepropan-2-yl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
SMILESCC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccccc1
InChIInChI=1S/C17H21N3O4S/c1-11(2)24-14(21)10-13-16(23)18-8-9-20(13)17(25)19-15(22)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,18,23)(H,19,22,25)
InChIKeyPKTOVMSUBJALGW-UHFFFAOYSA-N
XLogP0.84
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 50.84
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-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of propan-2-yl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate (CID 2991801) is propan-2-yl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for propan-2-yl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate is CC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccccc1.
What is the InChIKey of propan-2-yl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is PKTOVMSUBJALGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-11(2)24-14(21)10-13-16(23)18-8-9-20(13)17(25)19-15(22)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,18,23)(H,19,22,25).
What are the key properties of propan-2-yl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
propan-2-yl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 363.44 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 2991801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).