2-(2-ethyl-3-oxopiperazin-1-yl)-6-fluorobenzenecarbothioamide

C13H16FN3OS — CID 79519495

IUPAC2-(2-ethyl-3-oxopiperazin-1-yl)-6-fluorobenzenecarbothioamide
SMILESCCC1C(=O)NCCN1c1cccc(F)c1C(N)=S
InChIInChI=1S/C13H16FN3OS/c1-2-9-13(18)16-6-7-17(9)10-5-3-4-8(14)11(10)12(15)19/h3-5,9H,2,6-7H2,1H3,(H2,15,19)(H,16,18)
InChIKeyAYDXWZOZEHBSBU-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.17
Rot. Bonds3

About 2-(2-ethyl-3-oxopiperazin-1-yl)-6-fluorobenzenecarbothioamide

2-(2-ethyl-3-oxopiperazin-1-yl)-6-fluorobenzenecarbothioamide (PubChem CID 79519495) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-(2-ethyl-3-oxopiperazin-1-yl)-6-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(2-ethyl-3-oxopiperazin-1-yl)-6-fluorobenzenecarbothioamide
PubChem CID79519495
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC Name2-(2-ethyl-3-oxopiperazin-1-yl)-6-fluorobenzenecarbothioamide
SMILESCCC1C(=O)NCCN1c1cccc(F)c1C(N)=S
InChIInChI=1S/C13H16FN3OS/c1-2-9-13(18)16-6-7-17(9)10-5-3-4-8(14)11(10)12(15)19/h3-5,9H,2,6-7H2,1H3,(H2,15,19)(H,16,18)
InChIKeyAYDXWZOZEHBSBU-UHFFFAOYSA-N
XLogP1.17
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(2-ethyl-3-oxopiperazin-1-yl)benzamide
CID 113332983
4-(2-amino-3-pyridinyl)-3-ethylpiperazin-2-one
CID 104540385
4-[2-(1-aminoethyl)phenyl]-3-ethylpiperazin-2-one
CID 63601313
3-(2-ethyl-3-oxopiperazin-1-yl)pyridazine-4-carbothioamide
CID 80511882
4-[6-(2,6-difluorophenyl)pyridazin-3-yl]-3-ethylpiperazin-2-one
CID 167782747
2-fluoro-6-(5-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
CID 79519577
3-ethyl-4-(2-propanoylphenyl)piperazin-2-one
CID 112677437
5-(2-ethyl-3-oxopiperazin-1-yl)pyridine-2-carbothioamide
CID 113320934
4-(4-acetyl-2-fluorophenyl)-3-ethylpiperazin-2-one
CID 55216726
2-(2-ethyl-3-oxopiperazin-1-yl)pyridine-4-carbothioamide
CID 63604908
4-[2-(1-aminopropyl)phenyl]-3-ethylpiperazin-2-one
CID 112678134
4-(2-amino-4-fluoro-5-methylphenyl)-3-ethylpiperazin-2-one
CID 103590402

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-3-oxopiperazin-1-yl)-6-fluorobenzenecarbothioamide?
The IUPAC name of 2-(2-ethyl-3-oxopiperazin-1-yl)-6-fluorobenzenecarbothioamide (CID 79519495) is 2-(2-ethyl-3-oxopiperazin-1-yl)-6-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-(2-ethyl-3-oxopiperazin-1-yl)-6-fluorobenzenecarbothioamide?
The canonical SMILES for 2-(2-ethyl-3-oxopiperazin-1-yl)-6-fluorobenzenecarbothioamide is CCC1C(=O)NCCN1c1cccc(F)c1C(N)=S.
What is the InChIKey of 2-(2-ethyl-3-oxopiperazin-1-yl)-6-fluorobenzenecarbothioamide?
The InChIKey is AYDXWZOZEHBSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3OS/c1-2-9-13(18)16-6-7-17(9)10-5-3-4-8(14)11(10)12(15)19/h3-5,9H,2,6-7H2,1H3,(H2,15,19)(H,16,18).
What are the key properties of 2-(2-ethyl-3-oxopiperazin-1-yl)-6-fluorobenzenecarbothioamide?
2-(2-ethyl-3-oxopiperazin-1-yl)-6-fluorobenzenecarbothioamide has a molecular weight of 281.36 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-3-oxopiperazin-1-yl)-6-fluorobenzenecarbothioamide is sourced from PubChem (CID 79519495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).