3-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide

C14H18FN3OS — CID 107115575

IUPAC3-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
SMILESCC1(C)C(=O)NCCN1Cc1cccc(C(N)=S)c1F
InChIInChI=1S/C14H18FN3OS/c1-14(2)13(19)17-6-7-18(14)8-9-4-3-5-10(11(9)15)12(16)20/h3-5H,6-8H2,1-2H3,(H2,16,20)(H,17,19)
InChIKeyZVHBNTXBJXIZNL-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.17
Rot. Bonds3

About 3-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide

3-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide (PubChem CID 107115575) has the molecular formula C14H18FN3OS and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name3-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
PubChem CID107115575
Molecular FormulaC14H18FN3OS
Molecular Weight295.38 g/mol
Exact Mass295.12
IUPAC Name3-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
SMILESCC1(C)C(=O)NCCN1Cc1cccc(C(N)=S)c1F
InChIInChI=1S/C14H18FN3OS/c1-14(2)13(19)17-6-7-18(14)8-9-4-3-5-10(11(9)15)12(16)20/h3-5H,6-8H2,1-2H3,(H2,16,20)(H,17,19)
InChIKeyZVHBNTXBJXIZNL-UHFFFAOYSA-N
XLogP1.17
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
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-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide
CID 64765611
4-[(2-aminophenyl)methyl]-3,3-dimethylpiperazin-2-one
CID 54773617
3-[(3,3-dimethylmorpholin-4-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115386
methyl 2-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]benzoate
CID 82969587
3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115292
3-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115896
3-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115822
2-fluoro-3-[(2-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 107115791
2-fluoro-3-[(3-methyl-2-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 107115868
2-fluoro-3-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 107115859
4-[2-(2-aminophenyl)ethyl]-3,3-dimethylpiperazin-2-one
CID 63597166
3-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115776

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide?
The IUPAC name of 3-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide (CID 107115575) is 3-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 3-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 3-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide is CC1(C)C(=O)NCCN1Cc1cccc(C(N)=S)c1F.
What is the InChIKey of 3-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide?
The InChIKey is ZVHBNTXBJXIZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3OS/c1-14(2)13(19)17-6-7-18(14)8-9-4-3-5-10(11(9)15)12(16)20/h3-5H,6-8H2,1-2H3,(H2,16,20)(H,17,19).
What are the key properties of 3-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide?
3-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide has a molecular weight of 295.38 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 3-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107115575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).