4-(2,6-dioxopiperidin-1-yl)-2-(trifluoromethyl)benzenecarbothioamide

C13H11F3N2O2S — CID 65483780

IUPAC4-(2,6-dioxopiperidin-1-yl)-2-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N2C(=O)CCCC2=O)cc1C(F)(F)F
InChIInChI=1S/C13H11F3N2O2S/c14-13(15,16)9-6-7(4-5-8(9)12(17)21)18-10(19)2-1-3-11(18)20/h4-6H,1-3H2,(H2,17,21)
InChIKeyZEELZFPWPKOBRC-UHFFFAOYSA-N
MW316.30 g/mol
LogP2.38
Rot. Bonds2

About 4-(2,6-dioxopiperidin-1-yl)-2-(trifluoromethyl)benzenecarbothioamide

4-(2,6-dioxopiperidin-1-yl)-2-(trifluoromethyl)benzenecarbothioamide (PubChem CID 65483780) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is 4-(2,6-dioxopiperidin-1-yl)-2-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(2,6-dioxopiperidin-1-yl)-2-(trifluoromethyl)benzenecarbothioamide
PubChem CID65483780
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC Name4-(2,6-dioxopiperidin-1-yl)-2-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N2C(=O)CCCC2=O)cc1C(F)(F)F
InChIInChI=1S/C13H11F3N2O2S/c14-13(15,16)9-6-7(4-5-8(9)12(17)21)18-10(19)2-1-3-11(18)20/h4-6H,1-3H2,(H2,17,21)
InChIKeyZEELZFPWPKOBRC-UHFFFAOYSA-N
XLogP2.38
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 52.38
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 4-(2,6-dioxopiperidin-1-yl)-2-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 4-(2,6-dioxopiperidin-1-yl)-2-(trifluoromethyl)benzenecarbothioamide (CID 65483780) is 4-(2,6-dioxopiperidin-1-yl)-2-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 4-(2,6-dioxopiperidin-1-yl)-2-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 4-(2,6-dioxopiperidin-1-yl)-2-(trifluoromethyl)benzenecarbothioamide is NC(=S)c1ccc(N2C(=O)CCCC2=O)cc1C(F)(F)F.
What is the InChIKey of 4-(2,6-dioxopiperidin-1-yl)-2-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is ZEELZFPWPKOBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2S/c14-13(15,16)9-6-7(4-5-8(9)12(17)21)18-10(19)2-1-3-11(18)20/h4-6H,1-3H2,(H2,17,21).
What are the key properties of 4-(2,6-dioxopiperidin-1-yl)-2-(trifluoromethyl)benzenecarbothioamide?
4-(2,6-dioxopiperidin-1-yl)-2-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 316.30 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dioxopiperidin-1-yl)-2-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 65483780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).