1-(1,1-dioxo-1,2-thiazolidin-2-yl)cycloheptane-1-carbothioamide

C11H20N2O2S2 — CID 61123133

IUPAC1-(1,1-dioxo-1,2-thiazolidin-2-yl)cycloheptane-1-carbothioamide
SMILESNC(=S)C1(N2CCCS2(=O)=O)CCCCCC1
InChIInChI=1S/C11H20N2O2S2/c12-10(16)11(6-3-1-2-4-7-11)13-8-5-9-17(13,14)15/h1-9H2,(H2,12,16)
InChIKeySSSYRXNBJMHJHW-UHFFFAOYSA-N
MW276.43 g/mol
LogP1.40
Rot. Bonds2

About 1-(1,1-dioxo-1,2-thiazolidin-2-yl)cycloheptane-1-carbothioamide

1-(1,1-dioxo-1,2-thiazolidin-2-yl)cycloheptane-1-carbothioamide (PubChem CID 61123133) has the molecular formula C11H20N2O2S2 and a molecular weight of 276.43 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,2-thiazolidin-2-yl)cycloheptane-1-carbothioamide.

Molecular Properties

Compound Name1-(1,1-dioxo-1,2-thiazolidin-2-yl)cycloheptane-1-carbothioamide
PubChem CID61123133
Molecular FormulaC11H20N2O2S2
Molecular Weight276.43 g/mol
Exact Mass276.10
IUPAC Name1-(1,1-dioxo-1,2-thiazolidin-2-yl)cycloheptane-1-carbothioamide
SMILESNC(=S)C1(N2CCCS2(=O)=O)CCCCCC1
InChIInChI=1S/C11H20N2O2S2/c12-10(16)11(6-3-1-2-4-7-11)13-8-5-9-17(13,14)15/h1-9H2,(H2,12,16)
InChIKeySSSYRXNBJMHJHW-UHFFFAOYSA-N
XLogP1.40
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(Pyrrolidin-1-ylsulfonylamino)cycloheptane-1-carbothioamide
CID 61122283
1-(1,1-Dioxo-1,2-thiazolidin-2-yl)cyclopentane-1-carbothioamide
CID 61122725
1-(1,1-Dioxo-1,2-thiazolidin-2-yl)cyclohexane-1-carbothioamide
CID 61122923
1-(1,1-Dioxo-1,2-thiazolidin-2-yl)-4-ethylcyclohexane-1-carbothioamide
CID 61122925
2-Cyclohexyl-2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethanethioamide
CID 61123527
1-(1,1-Dioxo-1,2-thiazolidin-2-yl)cyclooctane-1-carbothioamide
CID 61123775
N-[1-(aminomethyl)cycloheptyl]-N-propylpropane-1-sulfonamide
CID 62007630
N-[1-(aminomethyl)cycloheptyl]-N-propylbutane-1-sulfonamide
CID 62007631
N-[1-(aminomethyl)cycloheptyl]-N-methylpropane-1-sulfonamide
CID 62007829
N-[1-(aminomethyl)cycloheptyl]-N-methylbutane-1-sulfonamide
CID 62007831
N-[1-(aminomethyl)cycloheptyl]-N-propylethanesulfonamide
CID 62007832
N-[1-(aminomethyl)cycloheptyl]-N-methylethanesulfonamide
CID 62008025

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,2-thiazolidin-2-yl)cycloheptane-1-carbothioamide?
The IUPAC name of 1-(1,1-dioxo-1,2-thiazolidin-2-yl)cycloheptane-1-carbothioamide (CID 61123133) is 1-(1,1-dioxo-1,2-thiazolidin-2-yl)cycloheptane-1-carbothioamide.
What is the SMILES notation for 1-(1,1-dioxo-1,2-thiazolidin-2-yl)cycloheptane-1-carbothioamide?
The canonical SMILES for 1-(1,1-dioxo-1,2-thiazolidin-2-yl)cycloheptane-1-carbothioamide is NC(=S)C1(N2CCCS2(=O)=O)CCCCCC1.
What is the InChIKey of 1-(1,1-dioxo-1,2-thiazolidin-2-yl)cycloheptane-1-carbothioamide?
The InChIKey is SSSYRXNBJMHJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2S2/c12-10(16)11(6-3-1-2-4-7-11)13-8-5-9-17(13,14)15/h1-9H2,(H2,12,16).
What are the key properties of 1-(1,1-dioxo-1,2-thiazolidin-2-yl)cycloheptane-1-carbothioamide?
1-(1,1-dioxo-1,2-thiazolidin-2-yl)cycloheptane-1-carbothioamide has a molecular weight of 276.43 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1,2-thiazolidin-2-yl)cycloheptane-1-carbothioamide is sourced from PubChem (CID 61123133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).