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

C14H23N3O4S — CID 9298360

IUPACbutyl 2-[(2S)-3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate
SMILESCCCCOC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)CC
InChIInChI=1S/C14H23N3O4S/c1-3-5-8-21-12(19)9-10-13(20)15-6-7-17(10)14(22)16-11(18)4-2/h10H,3-9H2,1-2H3,(H,15,20)(H,16,18,22)/t10-/m0/s1
InChIKeyMYMPEXJDGUSSQQ-JTQLQIEISA-N
MW329.42 g/mol
LogP0.33
Rot. Bonds6

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

butyl 2-[(2S)-3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate (PubChem CID 9298360) has the molecular formula C14H23N3O4S and a molecular weight of 329.42 g/mol. Its IUPAC name is butyl 2-[(2S)-3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[(2S)-3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate
PubChem CID9298360
Molecular FormulaC14H23N3O4S
Molecular Weight329.42 g/mol
Exact Mass329.14
IUPAC Namebutyl 2-[(2S)-3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate
SMILESCCCCOC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)CC
InChIInChI=1S/C14H23N3O4S/c1-3-5-8-21-12(19)9-10-13(20)15-6-7-17(10)14(22)16-11(18)4-2/h10H,3-9H2,1-2H3,(H,15,20)(H,16,18,22)/t10-/m0/s1
InChIKeyMYMPEXJDGUSSQQ-JTQLQIEISA-N
XLogP0.33
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 50.33
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

dodecyl 2-[3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate
CID 17086484
butyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 9319574
butyl 2-[(2R)-3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate
CID 9298406
pentyl 2-[1-[(2-cyclopentylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 54786823
ethyl 4-[[2-(2-dodecoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate
CID 17086522
butyl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4959228
dodecyl 2-[3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate
CID 17086499
butyl 2-[(2R)-1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 9298415
decyl 2-[1-(cyclohexanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 17094120
pentyl 2-[1-[(4-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17073584
butyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959272
dodecyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate
CID 17086481

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(2S)-3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate?
The IUPAC name of butyl 2-[(2S)-3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate (CID 9298360) is butyl 2-[(2S)-3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate.
What is the SMILES notation for butyl 2-[(2S)-3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate?
The canonical SMILES for butyl 2-[(2S)-3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate is CCCCOC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)CC.
What is the InChIKey of butyl 2-[(2S)-3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate?
The InChIKey is MYMPEXJDGUSSQQ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H23N3O4S/c1-3-5-8-21-12(19)9-10-13(20)15-6-7-17(10)14(22)16-11(18)4-2/h10H,3-9H2,1-2H3,(H,15,20)(H,16,18,22)/t10-/m0/s1.
What are the key properties of butyl 2-[(2S)-3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate?
butyl 2-[(2S)-3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate has a molecular weight of 329.42 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(2S)-3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate is sourced from PubChem (CID 9298360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).