2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-5-fluorobenzenecarbothioamide

C13H14FN3O2S — CID 66075019

IUPAC2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-5-fluorobenzenecarbothioamide
SMILESCC1(C)C(=O)NC(=O)CN1c1ccc(F)cc1C(N)=S
InChIInChI=1S/C13H14FN3O2S/c1-13(2)12(19)16-10(18)6-17(13)9-4-3-7(14)5-8(9)11(15)20/h3-5H,6H2,1-2H3,(H2,15,20)(H,16,18,19)
InChIKeySSMUWJODSFNSSY-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.70
Rot. Bonds2

About 2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-5-fluorobenzenecarbothioamide

2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-5-fluorobenzenecarbothioamide (PubChem CID 66075019) has the molecular formula C13H14FN3O2S and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-5-fluorobenzenecarbothioamide
PubChem CID66075019
Molecular FormulaC13H14FN3O2S
Molecular Weight295.34 g/mol
Exact Mass295.08
IUPAC Name2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-5-fluorobenzenecarbothioamide
SMILESCC1(C)C(=O)NC(=O)CN1c1ccc(F)cc1C(N)=S
InChIInChI=1S/C13H14FN3O2S/c1-13(2)12(19)16-10(18)6-17(13)9-4-3-7(14)5-8(9)11(15)20/h3-5H,6H2,1-2H3,(H2,15,20)(H,16,18,19)
InChIKeySSMUWJODSFNSSY-UHFFFAOYSA-N
XLogP0.70
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-5-fluorobenzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-5-fluorobenzenecarbothioamide (CID 66075019) is 2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-5-fluorobenzenecarbothioamide is CC1(C)C(=O)NC(=O)CN1c1ccc(F)cc1C(N)=S.
What is the InChIKey of 2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-5-fluorobenzenecarbothioamide?
The InChIKey is SSMUWJODSFNSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2S/c1-13(2)12(19)16-10(18)6-17(13)9-4-3-7(14)5-8(9)11(15)20/h3-5H,6H2,1-2H3,(H2,15,20)(H,16,18,19).
What are the key properties of 2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-5-fluorobenzenecarbothioamide?
2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-5-fluorobenzenecarbothioamide has a molecular weight of 295.34 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 66075019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).