benzyl 2-[1-(acetylcarbamothioyl)-3-oxopiperazin-2-yl]acetate

C16H19N3O4S — CID 4927877

IUPACbenzyl 2-[1-(acetylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
SMILESCC(=O)NC(=S)N1CCNC(=O)C1CC(=O)OCc1ccccc1
InChIInChI=1S/C16H19N3O4S/c1-11(20)18-16(24)19-8-7-17-15(22)13(19)9-14(21)23-10-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,22)(H,18,20,24)
InChIKeyAGKUMRGEXKIKLT-UHFFFAOYSA-N
MW349.41 g/mol
LogP0.34
Rot. Bonds4

About benzyl 2-[1-(acetylcarbamothioyl)-3-oxopiperazin-2-yl]acetate

benzyl 2-[1-(acetylcarbamothioyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 4927877) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is benzyl 2-[1-(acetylcarbamothioyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[1-(acetylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
PubChem CID4927877
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Namebenzyl 2-[1-(acetylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
SMILESCC(=O)NC(=S)N1CCNC(=O)C1CC(=O)OCc1ccccc1
InChIInChI=1S/C16H19N3O4S/c1-11(20)18-16(24)19-8-7-17-15(22)13(19)9-14(21)23-10-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,22)(H,18,20,24)
InChIKeyAGKUMRGEXKIKLT-UHFFFAOYSA-N
XLogP0.34
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-4-oxo-4-[[3-oxo-2-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carbothioyl]amino]but-2-enoate
CID 6233076
benzyl 2-[1-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4927875
benzyl 2-[3-oxo-1-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]piperazin-2-yl]acetate
CID 6233073
benzyl 2-[1-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 6233063
benzyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4942652
benzyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4950964
butyl 2-[(2R)-3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate
CID 9298406
2-phenylethyl 2-[1-(cyclohexanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4947676
dodecyl 2-[3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate
CID 17086499
2-phenylethyl 2-[1-[(2,2-diphenylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4947662
2-phenylethyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4954130
ethyl 4-oxo-4-[[(2R)-3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazine-1-carbothioyl]amino]butanoate
CID 42427005

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[1-(acetylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of benzyl 2-[1-(acetylcarbamothioyl)-3-oxopiperazin-2-yl]acetate (CID 4927877) is benzyl 2-[1-(acetylcarbamothioyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for benzyl 2-[1-(acetylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for benzyl 2-[1-(acetylcarbamothioyl)-3-oxopiperazin-2-yl]acetate is CC(=O)NC(=S)N1CCNC(=O)C1CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[1-(acetylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is AGKUMRGEXKIKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-11(20)18-16(24)19-8-7-17-15(22)13(19)9-14(21)23-10-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,22)(H,18,20,24).
What are the key properties of benzyl 2-[1-(acetylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
benzyl 2-[1-(acetylcarbamothioyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 349.41 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[1-(acetylcarbamothioyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4927877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).