2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-ethylbutanethioamide

C9H18N2O2S2 — CID 61123325

IUPAC2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-ethylbutanethioamide
SMILESCCC(CC)(C(N)=S)N1CCCS1(=O)=O
InChIInChI=1S/C9H18N2O2S2/c1-3-9(4-2,8(10)14)11-6-5-7-15(11,12)13/h3-7H2,1-2H3,(H2,10,14)
InChIKeyAKDGZGLTMVUHJC-UHFFFAOYSA-N
MW250.39 g/mol
LogP0.87
Rot. Bonds4

About 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-ethylbutanethioamide

2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-ethylbutanethioamide (PubChem CID 61123325) has the molecular formula C9H18N2O2S2 and a molecular weight of 250.39 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-ethylbutanethioamide.

Molecular Properties

Compound Name2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-ethylbutanethioamide
PubChem CID61123325
Molecular FormulaC9H18N2O2S2
Molecular Weight250.39 g/mol
Exact Mass250.08
IUPAC Name2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-ethylbutanethioamide
SMILESCCC(CC)(C(N)=S)N1CCCS1(=O)=O
InChIInChI=1S/C9H18N2O2S2/c1-3-9(4-2,8(10)14)11-6-5-7-15(11,12)13/h3-7H2,1-2H3,(H2,10,14)
InChIKeyAKDGZGLTMVUHJC-UHFFFAOYSA-N
XLogP0.87
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 50.87
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

2-(1,1-Dioxo-1,2-thiazolidin-2-yl)-2-methylpropanethioamide
CID 61121035
2-(1,1-Dioxo-1,2-thiazolidin-2-yl)pentanethioamide
CID 61122724
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-methylcyclohexane-1-carbothioamide
CID 61122924
2-(1,1-Dioxo-1,2-thiazolidin-2-yl)-2-methylbutanethioamide
CID 61123134
4-(1,1-Dioxo-1,2-thiazolidin-2-yl)-1-methylpiperidine-4-carbothioamide
CID 61123774
2-Ethyl-2-(pyrrolidin-1-ylsulfonylamino)butanethioamide
CID 61124685
N-[3-(aminomethyl)pentan-3-yl]-N-propylpropane-1-sulfonamide
CID 62007864
N-[3-(aminomethyl)pentan-3-yl]-N-propylbutane-1-sulfonamide
CID 62008059
N-[3-(aminomethyl)pentan-3-yl]-N-propylethanesulfonamide
CID 62008060
N-[3-(aminomethyl)pentan-3-yl]-N-ethylpropane-1-sulfonamide
CID 62008255

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-ethylbutanethioamide?
The IUPAC name of 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-ethylbutanethioamide (CID 61123325) is 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-ethylbutanethioamide.
What is the SMILES notation for 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-ethylbutanethioamide?
The canonical SMILES for 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-ethylbutanethioamide is CCC(CC)(C(N)=S)N1CCCS1(=O)=O.
What is the InChIKey of 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-ethylbutanethioamide?
The InChIKey is AKDGZGLTMVUHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S2/c1-3-9(4-2,8(10)14)11-6-5-7-15(11,12)13/h3-7H2,1-2H3,(H2,10,14).
What are the key properties of 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-ethylbutanethioamide?
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-ethylbutanethioamide has a molecular weight of 250.39 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-ethylbutanethioamide is sourced from PubChem (CID 61123325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).