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

C18H23N3O4S — CID 17097114

IUPACbutan-2-yl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
SMILESCCC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccccc1
InChIInChI=1S/C18H23N3O4S/c1-3-12(2)25-15(22)11-14-17(24)19-9-10-21(14)18(26)20-16(23)13-7-5-4-6-8-13/h4-8,12,14H,3,9-11H2,1-2H3,(H,19,24)(H,20,23,26)
InChIKeyPLMYWMIDPQKFKT-UHFFFAOYSA-N
MW377.47 g/mol
LogP1.23
Rot. Bonds5

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

butan-2-yl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 17097114) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is butan-2-yl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namebutan-2-yl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
PubChem CID17097114
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Namebutan-2-yl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
SMILESCCC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccccc1
InChIInChI=1S/C18H23N3O4S/c1-3-12(2)25-15(22)11-14-17(24)19-9-10-21(14)18(26)20-16(23)13-7-5-4-6-8-13/h4-8,12,14H,3,9-11H2,1-2H3,(H,19,24)(H,20,23,26)
InChIKeyPLMYWMIDPQKFKT-UHFFFAOYSA-N
XLogP1.23
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.23
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-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17097109
butyl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4959228
methyl 2-[(2S)-3-oxo-1-[(4-phenylbenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 7393662
butan-2-yl 2-[1-(cyclopropanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 17097118
ethyl 2-[3-oxo-1-[(4-phenylbenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 4926836
2-methylpropyl 2-[1-[(4-butan-2-yloxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17141646
2-methylpropyl 2-[1-[(3-butan-2-yloxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17150137
3-methylbutyl 2-[3-oxo-1-[(4-phenylbenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 17079951
methyl 2-[3-oxo-1-[[4-(2-phenoxyethoxy)benzoyl]carbamothioyl]piperazin-2-yl]acetate
CID 4953069
methyl 2-[1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4927027
butan-2-yl 2-[1-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 54782463
butan-2-yl 2-[1-(2-methoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17096892

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of butan-2-yl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate (CID 17097114) is butan-2-yl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for butan-2-yl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for butan-2-yl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate is CCC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccccc1.
What is the InChIKey of butan-2-yl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is PLMYWMIDPQKFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-3-12(2)25-15(22)11-14-17(24)19-9-10-21(14)18(26)20-16(23)13-7-5-4-6-8-13/h4-8,12,14H,3,9-11H2,1-2H3,(H,19,24)(H,20,23,26).
What are the key properties of butan-2-yl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
butan-2-yl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 377.47 g/mol, XLogP of 1.23, 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-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17097114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).