decyl 2-[1-(cyclohexanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate

C24H41N3O4S — CID 17094120

IUPACdecyl 2-[1-(cyclohexanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C1CCCCC1
InChIInChI=1S/C24H41N3O4S/c1-2-3-4-5-6-7-8-12-17-31-21(28)18-20-23(30)25-15-16-27(20)24(32)26-22(29)19-13-10-9-11-14-19/h19-20H,2-18H2,1H3,(H,25,30)(H,26,29,32)
InChIKeyQZTSUHKJSOAERH-UHFFFAOYSA-N
MW467.68 g/mol
LogP3.84
Rot. Bonds12

About decyl 2-[1-(cyclohexanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate

decyl 2-[1-(cyclohexanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 17094120) has the molecular formula C24H41N3O4S and a molecular weight of 467.68 g/mol. Its IUPAC name is decyl 2-[1-(cyclohexanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namedecyl 2-[1-(cyclohexanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
PubChem CID17094120
Molecular FormulaC24H41N3O4S
Molecular Weight467.68 g/mol
Exact Mass467.28
IUPAC Namedecyl 2-[1-(cyclohexanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C1CCCCC1
InChIInChI=1S/C24H41N3O4S/c1-2-3-4-5-6-7-8-12-17-31-21(28)18-20-23(30)25-15-16-27(20)24(32)26-22(29)19-13-10-9-11-14-19/h19-20H,2-18H2,1H3,(H,25,30)(H,26,29,32)
InChIKeyQZTSUHKJSOAERH-UHFFFAOYSA-N
XLogP3.84
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.68
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

pentyl 2-[1-[(2-cyclopentylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 54786823
dodecyl 2-[3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate
CID 17086484
decyl 2-[1-(cyclohexanecarbonyl)-3-oxopiperazin-2-yl]acetate
CID 17093877
butyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 9319574
ethyl 4-[[2-(2-dodecoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate
CID 17086522
butyl 2-[(2S)-3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate
CID 9298360
decyl 2-[1-[(2-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094098
2-phenylethyl 2-[1-(cyclohexanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4947676
pentyl 2-[1-[(4-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17073584
dodecyl 2-[3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate
CID 17086499
decyl 2-[1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094121
butyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959272

Frequently Asked Questions

What is the IUPAC name of decyl 2-[1-(cyclohexanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of decyl 2-[1-(cyclohexanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate (CID 17094120) is decyl 2-[1-(cyclohexanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for decyl 2-[1-(cyclohexanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for decyl 2-[1-(cyclohexanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate is CCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C1CCCCC1.
What is the InChIKey of decyl 2-[1-(cyclohexanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is QZTSUHKJSOAERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N3O4S/c1-2-3-4-5-6-7-8-12-17-31-21(28)18-20-23(30)25-15-16-27(20)24(32)26-22(29)19-13-10-9-11-14-19/h19-20H,2-18H2,1H3,(H,25,30)(H,26,29,32).
What are the key properties of decyl 2-[1-(cyclohexanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
decyl 2-[1-(cyclohexanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 467.68 g/mol, XLogP of 3.84, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-[1-(cyclohexanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17094120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).