5-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-fluorobenzenecarbothioamide

C14H15FN2O2S — CID 62932417

IUPAC5-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-fluorobenzenecarbothioamide
SMILESCC1(C)CC(=O)N(c2ccc(F)c(C(N)=S)c2)C(=O)C1
InChIInChI=1S/C14H15FN2O2S/c1-14(2)6-11(18)17(12(19)7-14)8-3-4-10(15)9(5-8)13(16)20/h3-5H,6-7H2,1-2H3,(H2,16,20)
InChIKeyNSIJNDNPRHWJNW-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.14
Rot. Bonds2

About 5-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-fluorobenzenecarbothioamide

5-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-fluorobenzenecarbothioamide (PubChem CID 62932417) has the molecular formula C14H15FN2O2S and a molecular weight of 294.35 g/mol. Its IUPAC name is 5-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name5-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-fluorobenzenecarbothioamide
PubChem CID62932417
Molecular FormulaC14H15FN2O2S
Molecular Weight294.35 g/mol
Exact Mass294.08
IUPAC Name5-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-fluorobenzenecarbothioamide
SMILESCC1(C)CC(=O)N(c2ccc(F)c(C(N)=S)c2)C(=O)C1
InChIInChI=1S/C14H15FN2O2S/c1-14(2)6-11(18)17(12(19)7-14)8-3-4-10(15)9(5-8)13(16)20/h3-5H,6-7H2,1-2H3,(H2,16,20)
InChIKeyNSIJNDNPRHWJNW-UHFFFAOYSA-N
XLogP2.14
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-fluorobenzenecarbothioamide
CID 62317367
2-fluoro-5-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide
CID 114392327
5-(1,3-dioxoisoindol-2-yl)-2-fluorobenzenecarbothioamide
CID 62316839
1-[3-(aminomethyl)-4-fluorophenyl]-4,4-dimethylpiperidine-2,6-dione
CID 55155376
2-fluoro-5-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)benzoic acid
CID 60829504
1-(3-amino-4-methylphenyl)-4,4-dimethylpiperidine-2,6-dione
CID 62931387
1-(5-amino-2-fluorophenyl)-4,4-dimethylpiperidine-2,6-dione
CID 62930708
3-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-4-fluorobenzoic acid
CID 62930025
5-(3,5-dioxomorpholin-4-yl)-2-fluorobenzoic acid
CID 61326993
2-fluoro-5-hydroxybenzenecarbothioamide
CID 91875255
2-fluoro-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide
CID 107879415
N-(3-carbamothioyl-4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 107001572

Frequently Asked Questions

What is the IUPAC name of 5-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-fluorobenzenecarbothioamide?
The IUPAC name of 5-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-fluorobenzenecarbothioamide (CID 62932417) is 5-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 5-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-fluorobenzenecarbothioamide?
The canonical SMILES for 5-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-fluorobenzenecarbothioamide is CC1(C)CC(=O)N(c2ccc(F)c(C(N)=S)c2)C(=O)C1.
What is the InChIKey of 5-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-fluorobenzenecarbothioamide?
The InChIKey is NSIJNDNPRHWJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2S/c1-14(2)6-11(18)17(12(19)7-14)8-3-4-10(15)9(5-8)13(16)20/h3-5H,6-7H2,1-2H3,(H2,16,20).
What are the key properties of 5-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-fluorobenzenecarbothioamide?
5-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-fluorobenzenecarbothioamide has a molecular weight of 294.35 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 62932417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).