2-fluoro-5-(4-methyl-2,6-dioxopiperidin-1-yl)benzenecarbothioamide

C13H13FN2O2S — CID 62933978

IUPAC2-fluoro-5-(4-methyl-2,6-dioxopiperidin-1-yl)benzenecarbothioamide
SMILESCC1CC(=O)N(c2ccc(F)c(C(N)=S)c2)C(=O)C1
InChIInChI=1S/C13H13FN2O2S/c1-7-4-11(17)16(12(18)5-7)8-2-3-10(14)9(6-8)13(15)19/h2-3,6-7H,4-5H2,1H3,(H2,15,19)
InChIKeyWWBXULUMMIOMTA-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.75
Rot. Bonds2

About 2-fluoro-5-(4-methyl-2,6-dioxopiperidin-1-yl)benzenecarbothioamide

2-fluoro-5-(4-methyl-2,6-dioxopiperidin-1-yl)benzenecarbothioamide (PubChem CID 62933978) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-fluoro-5-(4-methyl-2,6-dioxopiperidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-5-(4-methyl-2,6-dioxopiperidin-1-yl)benzenecarbothioamide
PubChem CID62933978
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Name2-fluoro-5-(4-methyl-2,6-dioxopiperidin-1-yl)benzenecarbothioamide
SMILESCC1CC(=O)N(c2ccc(F)c(C(N)=S)c2)C(=O)C1
InChIInChI=1S/C13H13FN2O2S/c1-7-4-11(17)16(12(18)5-7)8-2-3-10(14)9(6-8)13(15)19/h2-3,6-7H,4-5H2,1H3,(H2,15,19)
InChIKeyWWBXULUMMIOMTA-UHFFFAOYSA-N
XLogP1.75
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.75
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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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(4-methyl-2,6-dioxopiperidin-1-yl)benzenecarbothioamide?
The IUPAC name of 2-fluoro-5-(4-methyl-2,6-dioxopiperidin-1-yl)benzenecarbothioamide (CID 62933978) is 2-fluoro-5-(4-methyl-2,6-dioxopiperidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-5-(4-methyl-2,6-dioxopiperidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 2-fluoro-5-(4-methyl-2,6-dioxopiperidin-1-yl)benzenecarbothioamide is CC1CC(=O)N(c2ccc(F)c(C(N)=S)c2)C(=O)C1.
What is the InChIKey of 2-fluoro-5-(4-methyl-2,6-dioxopiperidin-1-yl)benzenecarbothioamide?
The InChIKey is WWBXULUMMIOMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-7-4-11(17)16(12(18)5-7)8-2-3-10(14)9(6-8)13(15)19/h2-3,6-7H,4-5H2,1H3,(H2,15,19).
What are the key properties of 2-fluoro-5-(4-methyl-2,6-dioxopiperidin-1-yl)benzenecarbothioamide?
2-fluoro-5-(4-methyl-2,6-dioxopiperidin-1-yl)benzenecarbothioamide has a molecular weight of 280.32 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(4-methyl-2,6-dioxopiperidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 62933978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).