3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-4-fluorobenzenecarbothioamide

C11H13FN2O2S2 — CID 43620070

IUPAC3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-4-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(F)c(CN2CCCS2(=O)=O)c1
InChIInChI=1S/C11H13FN2O2S2/c12-10-3-2-8(11(13)17)6-9(10)7-14-4-1-5-18(14,15)16/h2-3,6H,1,4-5,7H2,(H2,13,17)
InChIKeyPHNYVOAXJKXURF-UHFFFAOYSA-N
MW288.37 g/mol
LogP1.00
Rot. Bonds3

About 3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-4-fluorobenzenecarbothioamide

3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-4-fluorobenzenecarbothioamide (PubChem CID 43620070) has the molecular formula C11H13FN2O2S2 and a molecular weight of 288.37 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-4-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-4-fluorobenzenecarbothioamide
PubChem CID43620070
Molecular FormulaC11H13FN2O2S2
Molecular Weight288.37 g/mol
Exact Mass288.04
IUPAC Name3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-4-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(F)c(CN2CCCS2(=O)=O)c1
InChIInChI=1S/C11H13FN2O2S2/c12-10-3-2-8(11(13)17)6-9(10)7-14-4-1-5-18(14,15)16/h2-3,6H,1,4-5,7H2,(H2,13,17)
InChIKeyPHNYVOAXJKXURF-UHFFFAOYSA-N
XLogP1.00
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.00
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 3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-4-fluorobenzenecarbothioamide?
The IUPAC name of 3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-4-fluorobenzenecarbothioamide (CID 43620070) is 3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-4-fluorobenzenecarbothioamide.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-4-fluorobenzenecarbothioamide?
The canonical SMILES for 3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-4-fluorobenzenecarbothioamide is NC(=S)c1ccc(F)c(CN2CCCS2(=O)=O)c1.
What is the InChIKey of 3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-4-fluorobenzenecarbothioamide?
The InChIKey is PHNYVOAXJKXURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O2S2/c12-10-3-2-8(11(13)17)6-9(10)7-14-4-1-5-18(14,15)16/h2-3,6H,1,4-5,7H2,(H2,13,17).
What are the key properties of 3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-4-fluorobenzenecarbothioamide?
3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-4-fluorobenzenecarbothioamide has a molecular weight of 288.37 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-4-fluorobenzenecarbothioamide is sourced from PubChem (CID 43620070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).