butan-2-yl 2-[1-(cyclopropanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate

C15H23N3O4S — CID 17097118

IUPACbutan-2-yl 2-[1-(cyclopropanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
SMILESCCC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C1CC1
InChIInChI=1S/C15H23N3O4S/c1-3-9(2)22-12(19)8-11-14(21)16-6-7-18(11)15(23)17-13(20)10-4-5-10/h9-11H,3-8H2,1-2H3,(H,16,21)(H,17,20,23)
InChIKeyFZXZIXPVTFMVHR-UHFFFAOYSA-N
MW341.43 g/mol
LogP0.33
Rot. Bonds5

About butan-2-yl 2-[1-(cyclopropanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate

butan-2-yl 2-[1-(cyclopropanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 17097118) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is butan-2-yl 2-[1-(cyclopropanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namebutan-2-yl 2-[1-(cyclopropanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
PubChem CID17097118
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC Namebutan-2-yl 2-[1-(cyclopropanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
SMILESCCC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C1CC1
InChIInChI=1S/C15H23N3O4S/c1-3-9(2)22-12(19)8-11-14(21)16-6-7-18(11)15(23)17-13(20)10-4-5-10/h9-11H,3-8H2,1-2H3,(H,16,21)(H,17,20,23)
InChIKeyFZXZIXPVTFMVHR-UHFFFAOYSA-N
XLogP0.33
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butan-2-yl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 17097114
butan-2-yl 2-[1-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 54782463
decyl 2-[1-(cyclohexanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 17094120
butan-2-yl 2-[1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17097109
butan-2-yl 2-[1-(4-chlorobutanoyl)-3-oxopiperazin-2-yl]acetate
CID 54792713
butan-2-yl 2-(3-oxo-1-tetradecanoylpiperazin-2-yl)acetate
CID 54789692
2-[2-(2-butan-2-yloxy-2-oxoethyl)-3-oxopiperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 17096882
2-methylpropyl 2-[1-[(4-butan-2-yloxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17141646
butan-2-yl 2-[1-(2-methoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17096892
2-phenylethyl 2-[1-(cyclohexanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4947676
butyl 2-[(2S)-3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate
CID 9298360
2-methylpropyl 2-[1-[(3-butan-2-yloxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17150137

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[1-(cyclopropanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of butan-2-yl 2-[1-(cyclopropanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate (CID 17097118) is butan-2-yl 2-[1-(cyclopropanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for butan-2-yl 2-[1-(cyclopropanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for butan-2-yl 2-[1-(cyclopropanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate is CCC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C1CC1.
What is the InChIKey of butan-2-yl 2-[1-(cyclopropanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is FZXZIXPVTFMVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-3-9(2)22-12(19)8-11-14(21)16-6-7-18(11)15(23)17-13(20)10-4-5-10/h9-11H,3-8H2,1-2H3,(H,16,21)(H,17,20,23).
What are the key properties of butan-2-yl 2-[1-(cyclopropanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
butan-2-yl 2-[1-(cyclopropanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 341.43 g/mol, XLogP of 0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-[1-(cyclopropanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17097118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).