dodecyl 2-[3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate

C22H39N3O4S — CID 17086484

IUPACdodecyl 2-[3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate
SMILESCCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)CC
InChIInChI=1S/C22H39N3O4S/c1-3-5-6-7-8-9-10-11-12-13-16-29-20(27)17-18-21(28)23-14-15-25(18)22(30)24-19(26)4-2/h18H,3-17H2,1-2H3,(H,23,28)(H,24,26,30)
InChIKeyBJPJFORZIOJHAH-UHFFFAOYSA-N
MW441.64 g/mol
LogP3.45
Rot. Bonds14

About dodecyl 2-[3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate

dodecyl 2-[3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate (PubChem CID 17086484) has the molecular formula C22H39N3O4S and a molecular weight of 441.64 g/mol. Its IUPAC name is dodecyl 2-[3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate.

Molecular Properties

Compound Namedodecyl 2-[3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate
PubChem CID17086484
Molecular FormulaC22H39N3O4S
Molecular Weight441.64 g/mol
Exact Mass441.27
IUPAC Namedodecyl 2-[3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate
SMILESCCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)CC
InChIInChI=1S/C22H39N3O4S/c1-3-5-6-7-8-9-10-11-12-13-16-29-20(27)17-18-21(28)23-14-15-25(18)22(30)24-19(26)4-2/h18H,3-17H2,1-2H3,(H,23,28)(H,24,26,30)
InChIKeyBJPJFORZIOJHAH-UHFFFAOYSA-N
XLogP3.45
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.64
LogP ≤ 53.45
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

butyl 2-[(2S)-3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate
CID 9298360
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
pentyl 2-[1-[(2-cyclopentylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 54786823
dodecyl 2-[3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate
CID 17086499
decyl 2-[1-(cyclohexanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 17094120
dodecyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate
CID 17086481
butyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959272
decyl 2-[1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094121
pentyl 2-[1-[(4-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17073584
butyl 2-[(2R)-3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate
CID 9298406
decyl 2-[1-[(2-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094098

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-[3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate?
The IUPAC name of dodecyl 2-[3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate (CID 17086484) is dodecyl 2-[3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate.
What is the SMILES notation for dodecyl 2-[3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate?
The canonical SMILES for dodecyl 2-[3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate is CCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)CC.
What is the InChIKey of dodecyl 2-[3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate?
The InChIKey is BJPJFORZIOJHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O4S/c1-3-5-6-7-8-9-10-11-12-13-16-29-20(27)17-18-21(28)23-14-15-25(18)22(30)24-19(26)4-2/h18H,3-17H2,1-2H3,(H,23,28)(H,24,26,30).
What are the key properties of dodecyl 2-[3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate?
dodecyl 2-[3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate has a molecular weight of 441.64 g/mol, XLogP of 3.45, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-[3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate is sourced from PubChem (CID 17086484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).