2-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-3,3,3-trifluoropropanethioamide

C7H11F3N2O2S2 — CID 103368907

IUPAC2-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-3,3,3-trifluoropropanethioamide
SMILESNC(=S)C(CN1CCCS1(=O)=O)C(F)(F)F
InChIInChI=1S/C7H11F3N2O2S2/c8-7(9,10)5(6(11)15)4-12-2-1-3-16(12,13)14/h5H,1-4H2,(H2,11,15)
InChIKeyFCPUYCVHLIYEBP-UHFFFAOYSA-N
MW276.31 g/mol
LogP0.49
Rot. Bonds3

About 2-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-3,3,3-trifluoropropanethioamide

2-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-3,3,3-trifluoropropanethioamide (PubChem CID 103368907) has the molecular formula C7H11F3N2O2S2 and a molecular weight of 276.31 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-3,3,3-trifluoropropanethioamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-3,3,3-trifluoropropanethioamide
PubChem CID103368907
Molecular FormulaC7H11F3N2O2S2
Molecular Weight276.31 g/mol
Exact Mass276.02
IUPAC Name2-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-3,3,3-trifluoropropanethioamide
SMILESNC(=S)C(CN1CCCS1(=O)=O)C(F)(F)F
InChIInChI=1S/C7H11F3N2O2S2/c8-7(9,10)5(6(11)15)4-12-2-1-3-16(12,13)14/h5H,1-4H2,(H2,11,15)
InChIKeyFCPUYCVHLIYEBP-UHFFFAOYSA-N
XLogP0.49
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 50.49
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

3-[Difluoromethylsulfonyl(ethyl)amino]-2-methylpropanethioamide
CID 61574906
3-[Difluoromethylsulfonyl(methyl)amino]-2-methylpropanethioamide
CID 61577405
2-[Propyl(2,2,2-trifluoroethyl)sulfamoyl]ethanethioamide
CID 65567512
3-[Ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanethioamide
CID 83059083
2-Methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide
CID 83059257
3-[2-Methylpropyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide
CID 83059700
2-[(1,1-Dioxo-1,2-thiazolidin-2-yl)methyl]-3,3,3-trifluoropropan-1-amine
CID 103366549
2-[3-(Trifluoromethyl)pyrrolidin-1-yl]sulfonylbutanethioamide
CID 114271843
2,2-Difluoro-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)propan-1-amine
CID 114384528
3-(1,1-Dioxo-1,2-thiazolidin-2-yl)-2,2-difluoropropan-1-amine
CID 114384583
2-(3,3-Difluoropyrrolidin-1-yl)sulfonylethanethioamide
CID 130664274
2-[(3-Fluoropyrrolidin-1-yl)sulfonyl]propanethioamide
CID 164648872

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-3,3,3-trifluoropropanethioamide?
The IUPAC name of 2-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-3,3,3-trifluoropropanethioamide (CID 103368907) is 2-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-3,3,3-trifluoropropanethioamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-3,3,3-trifluoropropanethioamide?
The canonical SMILES for 2-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-3,3,3-trifluoropropanethioamide is NC(=S)C(CN1CCCS1(=O)=O)C(F)(F)F.
What is the InChIKey of 2-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-3,3,3-trifluoropropanethioamide?
The InChIKey is FCPUYCVHLIYEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2O2S2/c8-7(9,10)5(6(11)15)4-12-2-1-3-16(12,13)14/h5H,1-4H2,(H2,11,15).
What are the key properties of 2-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-3,3,3-trifluoropropanethioamide?
2-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-3,3,3-trifluoropropanethioamide has a molecular weight of 276.31 g/mol, XLogP of 0.49, 3 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)methyl]-3,3,3-trifluoropropanethioamide is sourced from PubChem (CID 103368907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).