1-(4-methyl-2,6-dioxopiperidin-1-yl)cyclohexane-1-carbothioamide

C13H20N2O2S — CID 55156740

IUPAC1-(4-methyl-2,6-dioxopiperidin-1-yl)cyclohexane-1-carbothioamide
SMILESCC1CC(=O)N(C2(C(N)=S)CCCCC2)C(=O)C1
InChIInChI=1S/C13H20N2O2S/c1-9-7-10(16)15(11(17)8-9)13(12(14)18)5-3-2-4-6-13/h9H,2-8H2,1H3,(H2,14,18)
InChIKeyZPZOHAFKVFSVCR-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.76
Rot. Bonds2

About 1-(4-methyl-2,6-dioxopiperidin-1-yl)cyclohexane-1-carbothioamide

1-(4-methyl-2,6-dioxopiperidin-1-yl)cyclohexane-1-carbothioamide (PubChem CID 55156740) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 1-(4-methyl-2,6-dioxopiperidin-1-yl)cyclohexane-1-carbothioamide.

Molecular Properties

Compound Name1-(4-methyl-2,6-dioxopiperidin-1-yl)cyclohexane-1-carbothioamide
PubChem CID55156740
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name1-(4-methyl-2,6-dioxopiperidin-1-yl)cyclohexane-1-carbothioamide
SMILESCC1CC(=O)N(C2(C(N)=S)CCCCC2)C(=O)C1
InChIInChI=1S/C13H20N2O2S/c1-9-7-10(16)15(11(17)8-9)13(12(14)18)5-3-2-4-6-13/h9H,2-8H2,1H3,(H2,14,18)
InChIKeyZPZOHAFKVFSVCR-UHFFFAOYSA-N
XLogP1.76
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.76
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 1-(4-methyl-2,6-dioxopiperidin-1-yl)cyclohexane-1-carbothioamide?
The IUPAC name of 1-(4-methyl-2,6-dioxopiperidin-1-yl)cyclohexane-1-carbothioamide (CID 55156740) is 1-(4-methyl-2,6-dioxopiperidin-1-yl)cyclohexane-1-carbothioamide.
What is the SMILES notation for 1-(4-methyl-2,6-dioxopiperidin-1-yl)cyclohexane-1-carbothioamide?
The canonical SMILES for 1-(4-methyl-2,6-dioxopiperidin-1-yl)cyclohexane-1-carbothioamide is CC1CC(=O)N(C2(C(N)=S)CCCCC2)C(=O)C1.
What is the InChIKey of 1-(4-methyl-2,6-dioxopiperidin-1-yl)cyclohexane-1-carbothioamide?
The InChIKey is ZPZOHAFKVFSVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-9-7-10(16)15(11(17)8-9)13(12(14)18)5-3-2-4-6-13/h9H,2-8H2,1H3,(H2,14,18).
What are the key properties of 1-(4-methyl-2,6-dioxopiperidin-1-yl)cyclohexane-1-carbothioamide?
1-(4-methyl-2,6-dioxopiperidin-1-yl)cyclohexane-1-carbothioamide has a molecular weight of 268.38 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-2,6-dioxopiperidin-1-yl)cyclohexane-1-carbothioamide is sourced from PubChem (CID 55156740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).