3-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide

C14H16FN3O2S — CID 29274230

IUPAC3-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide
SMILESCCN1CCN(Cc2cc(C(N)=S)ccc2F)C(=O)C1=O
InChIInChI=1S/C14H16FN3O2S/c1-2-17-5-6-18(14(20)13(17)19)8-10-7-9(12(16)21)3-4-11(10)15/h3-4,7H,2,5-6,8H2,1H3,(H2,16,21)
InChIKeyYCRVZIDMXYLPIQ-UHFFFAOYSA-N
MW309.37 g/mol
LogP0.65
Rot. Bonds4

About 3-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide

3-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide (PubChem CID 29274230) has the molecular formula C14H16FN3O2S and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name3-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide
PubChem CID29274230
Molecular FormulaC14H16FN3O2S
Molecular Weight309.37 g/mol
Exact Mass309.09
IUPAC Name3-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide
SMILESCCN1CCN(Cc2cc(C(N)=S)ccc2F)C(=O)C1=O
InChIInChI=1S/C14H16FN3O2S/c1-2-17-5-6-18(14(20)13(17)19)8-10-7-9(12(16)21)3-4-11(10)15/h3-4,7H,2,5-6,8H2,1H3,(H2,16,21)
InChIKeyYCRVZIDMXYLPIQ-UHFFFAOYSA-N
XLogP0.65
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 103495778
4-fluoro-3-[(4-methylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 24701063
4-fluoro-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide
CID 102743968
3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-4-fluorobenzenecarbothioamide
CID 43620070
4-fluoro-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide
CID 63973088
3-[(2-ethylmorpholin-4-yl)methyl]-4-fluorobenzenecarbothioamide
CID 43562689
3-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzenecarbothioamide
CID 24695316
4-fluoro-3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 114678673
3-[(3,3-dimethylmorpholin-4-yl)methyl]-4-fluorobenzenecarbothioamide
CID 61433214
3-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzenecarbothioamide
CID 28824703
4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide
CID 63881918
2-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 107902993

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide?
The IUPAC name of 3-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide (CID 29274230) is 3-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide.
What is the SMILES notation for 3-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide?
The canonical SMILES for 3-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide is CCN1CCN(Cc2cc(C(N)=S)ccc2F)C(=O)C1=O.
What is the InChIKey of 3-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide?
The InChIKey is YCRVZIDMXYLPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2S/c1-2-17-5-6-18(14(20)13(17)19)8-10-7-9(12(16)21)3-4-11(10)15/h3-4,7H,2,5-6,8H2,1H3,(H2,16,21).
What are the key properties of 3-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide?
3-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide has a molecular weight of 309.37 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide is sourced from PubChem (CID 29274230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).