decyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate

C22H33N3O4S2 — CID 17094105

IUPACdecyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate
SMILESCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1cccs1
InChIInChI=1S/C22H33N3O4S2/c1-2-3-4-5-6-7-8-9-14-29-19(26)16-17-20(27)23-12-13-25(17)22(30)24-21(28)18-11-10-15-31-18/h10-11,15,17H,2-9,12-14,16H2,1H3,(H,23,27)(H,24,28,30)
InChIKeyFYVDBDGYONKWHP-UHFFFAOYSA-N
MW467.66 g/mol
LogP3.64
Rot. Bonds12

About decyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate

decyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate (PubChem CID 17094105) has the molecular formula C22H33N3O4S2 and a molecular weight of 467.66 g/mol. Its IUPAC name is decyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate.

Molecular Properties

Compound Namedecyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate
PubChem CID17094105
Molecular FormulaC22H33N3O4S2
Molecular Weight467.66 g/mol
Exact Mass467.19
IUPAC Namedecyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate
SMILESCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1cccs1
InChIInChI=1S/C22H33N3O4S2/c1-2-3-4-5-6-7-8-9-14-29-19(26)16-17-20(27)23-12-13-25(17)22(30)24-21(28)18-11-10-15-31-18/h10-11,15,17H,2-9,12-14,16H2,1H3,(H,23,27)(H,24,28,30)
InChIKeyFYVDBDGYONKWHP-UHFFFAOYSA-N
XLogP3.64
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.66
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate
CID 17073557
methyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate
CID 2983718
decyl 2-[1-[(2-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094098
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
pentyl 2-[1-[(4-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17073584
decyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094132
methyl 4-[[2-(2-decoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]carbamoyl]benzoate
CID 17178625
butyl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4959228
dodecyl 2-[3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate
CID 17086484
dodecyl 2-[3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate
CID 17086499
cyclohexyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate
CID 4946188

Frequently Asked Questions

What is the IUPAC name of decyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate?
The IUPAC name of decyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate (CID 17094105) is decyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate.
What is the SMILES notation for decyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate?
The canonical SMILES for decyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate is CCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1cccs1.
What is the InChIKey of decyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate?
The InChIKey is FYVDBDGYONKWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4S2/c1-2-3-4-5-6-7-8-9-14-29-19(26)16-17-20(27)23-12-13-25(17)22(30)24-21(28)18-11-10-15-31-18/h10-11,15,17H,2-9,12-14,16H2,1H3,(H,23,27)(H,24,28,30).
What are the key properties of decyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate?
decyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate has a molecular weight of 467.66 g/mol, XLogP of 3.64, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate is sourced from PubChem (CID 17094105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).