decyl 2-[3-oxo-1-(prop-2-enylcarbamothioyl)piperazin-2-yl]acetate

C20H35N3O3S — CID 43878504

IUPACdecyl 2-[3-oxo-1-(prop-2-enylcarbamothioyl)piperazin-2-yl]acetate
SMILESC=CCNC(=S)N1CCNC(=O)C1CC(=O)OCCCCCCCCCC
InChIInChI=1S/C20H35N3O3S/c1-3-5-6-7-8-9-10-11-15-26-18(24)16-17-19(25)21-13-14-23(17)20(27)22-12-4-2/h4,17H,2-3,5-16H2,1H3,(H,21,25)(H,22,27)
InChIKeyQESDJTAZYBJAJP-UHFFFAOYSA-N
MW397.59 g/mol
LogP2.92
Rot. Bonds13

About decyl 2-[3-oxo-1-(prop-2-enylcarbamothioyl)piperazin-2-yl]acetate

decyl 2-[3-oxo-1-(prop-2-enylcarbamothioyl)piperazin-2-yl]acetate (PubChem CID 43878504) has the molecular formula C20H35N3O3S and a molecular weight of 397.59 g/mol. Its IUPAC name is decyl 2-[3-oxo-1-(prop-2-enylcarbamothioyl)piperazin-2-yl]acetate.

Molecular Properties

Compound Namedecyl 2-[3-oxo-1-(prop-2-enylcarbamothioyl)piperazin-2-yl]acetate
PubChem CID43878504
Molecular FormulaC20H35N3O3S
Molecular Weight397.59 g/mol
Exact Mass397.24
IUPAC Namedecyl 2-[3-oxo-1-(prop-2-enylcarbamothioyl)piperazin-2-yl]acetate
SMILESC=CCNC(=S)N1CCNC(=O)C1CC(=O)OCCCCCCCCCC
InChIInChI=1S/C20H35N3O3S/c1-3-5-6-7-8-9-10-11-15-26-18(24)16-17-19(25)21-13-14-23(17)20(27)22-12-4-2/h4,17H,2-3,5-16H2,1H3,(H,21,25)(H,22,27)
InChIKeyQESDJTAZYBJAJP-UHFFFAOYSA-N
XLogP2.92
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 2-[3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate
CID 17086484
butyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 9319574
decyl 2-[1-(cyclohexanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 17094120
dodecyl 2-[1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
CID 46736621
ethyl 4-[[2-(2-dodecoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate
CID 17086522
pentyl 2-(1-heptanoyl-3-oxopiperazin-2-yl)acetate
CID 54789180
butyl 2-[(2S)-3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate
CID 9298360
decyl 2-[1-(cyclohexanecarbonyl)-3-oxopiperazin-2-yl]acetate
CID 17093877
pentyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
CID 93083224
pentyl 2-[1-[(2-cyclopentylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 54786823
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-[3-oxo-1-(prop-2-enylcarbamothioyl)piperazin-2-yl]acetate?
The IUPAC name of decyl 2-[3-oxo-1-(prop-2-enylcarbamothioyl)piperazin-2-yl]acetate (CID 43878504) is decyl 2-[3-oxo-1-(prop-2-enylcarbamothioyl)piperazin-2-yl]acetate.
What is the SMILES notation for decyl 2-[3-oxo-1-(prop-2-enylcarbamothioyl)piperazin-2-yl]acetate?
The canonical SMILES for decyl 2-[3-oxo-1-(prop-2-enylcarbamothioyl)piperazin-2-yl]acetate is C=CCNC(=S)N1CCNC(=O)C1CC(=O)OCCCCCCCCCC.
What is the InChIKey of decyl 2-[3-oxo-1-(prop-2-enylcarbamothioyl)piperazin-2-yl]acetate?
The InChIKey is QESDJTAZYBJAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O3S/c1-3-5-6-7-8-9-10-11-15-26-18(24)16-17-19(25)21-13-14-23(17)20(27)22-12-4-2/h4,17H,2-3,5-16H2,1H3,(H,21,25)(H,22,27).
What are the key properties of decyl 2-[3-oxo-1-(prop-2-enylcarbamothioyl)piperazin-2-yl]acetate?
decyl 2-[3-oxo-1-(prop-2-enylcarbamothioyl)piperazin-2-yl]acetate has a molecular weight of 397.59 g/mol, XLogP of 2.92, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-[3-oxo-1-(prop-2-enylcarbamothioyl)piperazin-2-yl]acetate is sourced from PubChem (CID 43878504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).