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

C18H23N3O4S — CID 4959228

IUPACbutyl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccccc1
InChIInChI=1S/C18H23N3O4S/c1-2-3-11-25-15(22)12-14-17(24)19-9-10-21(14)18(26)20-16(23)13-7-5-4-6-8-13/h4-8,14H,2-3,9-12H2,1H3,(H,19,24)(H,20,23,26)
InChIKeyGOYONQQFOYMIKM-UHFFFAOYSA-N
MW377.47 g/mol
LogP1.24
Rot. Bonds6

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

butyl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 4959228) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is butyl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
PubChem CID4959228
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Namebutyl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccccc1
InChIInChI=1S/C18H23N3O4S/c1-2-3-11-25-15(22)12-14-17(24)19-9-10-21(14)18(26)20-16(23)13-7-5-4-6-8-13/h4-8,14H,2-3,9-12H2,1H3,(H,19,24)(H,20,23,26)
InChIKeyGOYONQQFOYMIKM-UHFFFAOYSA-N
XLogP1.24
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.24
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-[(2R)-1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 9298415
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
propyl 2-[1-[(4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4936660
decyl 2-[1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094121
butyl 2-[(2R)-3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate
CID 9298406
benzyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4950964
2-methoxyethyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 4959386
methyl 4-[[2-(2-decoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]carbamoyl]benzoate
CID 17178625
ethyl 2-[1-[(3-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4957091
propyl 2-[(2R)-3-oxo-1-[(4-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 8757290
2-methoxyethyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959398

Frequently Asked Questions

What is the IUPAC name of butyl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of butyl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate (CID 4959228) is butyl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for butyl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for butyl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate is CCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccccc1.
What is the InChIKey of butyl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is GOYONQQFOYMIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-2-3-11-25-15(22)12-14-17(24)19-9-10-21(14)18(26)20-16(23)13-7-5-4-6-8-13/h4-8,14H,2-3,9-12H2,1H3,(H,19,24)(H,20,23,26).
What are the key properties of butyl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
butyl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 377.47 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4959228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).