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

C13H16FN3OS — CID 55233106

IUPAC2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-fluorobenzenecarbothioamide
SMILESCC1(C)C(=O)NCCN1c1ccc(F)cc1C(N)=S
InChIInChI=1S/C13H16FN3OS/c1-13(2)12(18)16-5-6-17(13)10-4-3-8(14)7-9(10)11(15)19/h3-4,7H,5-6H2,1-2H3,(H2,15,19)(H,16,18)
InChIKeyFRPRRNZHEXWHOF-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.17
Rot. Bonds2

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

2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-fluorobenzenecarbothioamide (PubChem CID 55233106) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-fluorobenzenecarbothioamide
PubChem CID55233106
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC Name2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-fluorobenzenecarbothioamide
SMILESCC1(C)C(=O)NCCN1c1ccc(F)cc1C(N)=S
InChIInChI=1S/C13H16FN3OS/c1-13(2)12(18)16-5-6-17(13)10-4-3-8(14)7-9(10)11(15)19/h3-4,7H,5-6H2,1-2H3,(H2,15,19)(H,16,18)
InChIKeyFRPRRNZHEXWHOF-UHFFFAOYSA-N
XLogP1.17
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
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

5-chloro-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzenecarbothioamide
CID 63606090
4-(2-amino-4-fluorophenyl)-3,3-dimethylpiperazin-2-one
CID 63596156
2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-5-fluorobenzenecarbothioamide
CID 66075019
4-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-3,3-dimethylpiperazin-2-one
CID 78946531
4-[2-(1-aminoethyl)-4-fluorophenyl]-3,3-dimethylpiperazin-2-one
CID 55216696
2-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide
CID 64765611
2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-methylbenzoic acid
CID 63605930
methyl 5-amino-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzoate
CID 63601599
4-(2,2-dimethyl-3-oxopiperazin-1-yl)pyridine-2-carbothioamide
CID 63605920
4-[2-[(cyclopropylamino)methyl]-4-fluorophenyl]-3,3-dimethylpiperazin-2-one
CID 63605987
2-(2,2-dimethyl-3-oxopiperazin-1-yl)pyridine-4-carbothioamide
CID 63605916
5-fluoro-2-(4-hydroxy-4-methylazepan-1-yl)benzenecarbothioamide
CID 107404624

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-fluorobenzenecarbothioamide (CID 55233106) is 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-fluorobenzenecarbothioamide is CC1(C)C(=O)NCCN1c1ccc(F)cc1C(N)=S.
What is the InChIKey of 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-fluorobenzenecarbothioamide?
The InChIKey is FRPRRNZHEXWHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3OS/c1-13(2)12(18)16-5-6-17(13)10-4-3-8(14)7-9(10)11(15)19/h3-4,7H,5-6H2,1-2H3,(H2,15,19)(H,16,18).
What are the key properties of 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-fluorobenzenecarbothioamide?
2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-fluorobenzenecarbothioamide has a molecular weight of 281.36 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 55233106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).