1-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)cyclooctane-1-carbothioamide

C13H24N2O2S2 — CID 79580019

IUPAC1-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)cyclooctane-1-carbothioamide
SMILESCC1CN(C2(C(N)=S)CCCCCCC2)S(=O)(=O)C1
InChIInChI=1S/C13H24N2O2S2/c1-11-9-15(19(16,17)10-11)13(12(14)18)7-5-3-2-4-6-8-13/h11H,2-10H2,1H3,(H2,14,18)
InChIKeyWTOTYWIOBDFJFN-UHFFFAOYSA-N
MW304.48 g/mol
LogP2.04
Rot. Bonds2

About 1-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)cyclooctane-1-carbothioamide

1-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)cyclooctane-1-carbothioamide (PubChem CID 79580019) has the molecular formula C13H24N2O2S2 and a molecular weight of 304.48 g/mol. Its IUPAC name is 1-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)cyclooctane-1-carbothioamide.

Molecular Properties

Compound Name1-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)cyclooctane-1-carbothioamide
PubChem CID79580019
Molecular FormulaC13H24N2O2S2
Molecular Weight304.48 g/mol
Exact Mass304.13
IUPAC Name1-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)cyclooctane-1-carbothioamide
SMILESCC1CN(C2(C(N)=S)CCCCCCC2)S(=O)(=O)C1
InChIInChI=1S/C13H24N2O2S2/c1-11-9-15(19(16,17)10-11)13(12(14)18)7-5-3-2-4-6-8-13/h11H,2-10H2,1H3,(H2,14,18)
InChIKeyWTOTYWIOBDFJFN-UHFFFAOYSA-N
XLogP2.04
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)cyclooctane-1-carbothioamide?
The IUPAC name of 1-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)cyclooctane-1-carbothioamide (CID 79580019) is 1-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)cyclooctane-1-carbothioamide.
What is the SMILES notation for 1-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)cyclooctane-1-carbothioamide?
The canonical SMILES for 1-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)cyclooctane-1-carbothioamide is CC1CN(C2(C(N)=S)CCCCCCC2)S(=O)(=O)C1.
What is the InChIKey of 1-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)cyclooctane-1-carbothioamide?
The InChIKey is WTOTYWIOBDFJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S2/c1-11-9-15(19(16,17)10-11)13(12(14)18)7-5-3-2-4-6-8-13/h11H,2-10H2,1H3,(H2,14,18).
What are the key properties of 1-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)cyclooctane-1-carbothioamide?
1-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)cyclooctane-1-carbothioamide has a molecular weight of 304.48 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)cyclooctane-1-carbothioamide is sourced from PubChem (CID 79580019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).