2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,3,3-trifluoropropanethioamide

C8H13F3N2O2S2 — CID 103368549

IUPAC2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,3,3-trifluoropropanethioamide
SMILESNC(=S)C(CN1CCS(=O)(=O)CC1)C(F)(F)F
InChIInChI=1S/C8H13F3N2O2S2/c9-8(10,11)6(7(12)16)5-13-1-3-17(14,15)4-2-13/h6H,1-5H2,(H2,12,16)
InChIKeyAHDJQPWGWLZEGS-UHFFFAOYSA-N
MW290.33 g/mol
LogP0.18
Rot. Bonds3

About 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,3,3-trifluoropropanethioamide

2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,3,3-trifluoropropanethioamide (PubChem CID 103368549) has the molecular formula C8H13F3N2O2S2 and a molecular weight of 290.33 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,3,3-trifluoropropanethioamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,3,3-trifluoropropanethioamide
PubChem CID103368549
Molecular FormulaC8H13F3N2O2S2
Molecular Weight290.33 g/mol
Exact Mass290.04
IUPAC Name2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,3,3-trifluoropropanethioamide
SMILESNC(=S)C(CN1CCS(=O)(=O)CC1)C(F)(F)F
InChIInChI=1S/C8H13F3N2O2S2/c9-8(10,11)6(7(12)16)5-13-1-3-17(14,15)4-2-13/h6H,1-5H2,(H2,12,16)
InChIKeyAHDJQPWGWLZEGS-UHFFFAOYSA-N
XLogP0.18
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-Amino-2-(trifluoromethyl)propyl]-1lambda6-thiomorpholine-1,1-dione
CID 103366164
3,3,3-Trifluoro-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]propan-1-amine
CID 103366228
3,3,3-Trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propan-1-amine
CID 103366391
2-[(3-Ethylsulfonylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropan-1-amine
CID 103366392
3,3,3-Trifluoro-2-(thiomorpholin-4-ylmethyl)propanethioamide
CID 103368509
3,3,3-Trifluoro-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]propanethioamide
CID 103368619
3,3,3-Trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propanethioamide
CID 103368768
2-[(3-Ethylsulfonylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanethioamide
CID 103368769
2-[(1,1-Dioxo-1,4-thiazepan-4-yl)methyl]-3,3,3-trifluoropropanethioamide
CID 105561585
3,3,3-Trifluoro-2-[[methyl(2-methylsulfonylethyl)amino]methyl]propanethioamide
CID 113807848
3,3,3-Trifluoro-2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]propanethioamide
CID 113807867
(2S)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,3,3-trifluoropropan-1-amine
CID 124681350

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,3,3-trifluoropropanethioamide?
The IUPAC name of 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,3,3-trifluoropropanethioamide (CID 103368549) is 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,3,3-trifluoropropanethioamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,3,3-trifluoropropanethioamide?
The canonical SMILES for 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,3,3-trifluoropropanethioamide is NC(=S)C(CN1CCS(=O)(=O)CC1)C(F)(F)F.
What is the InChIKey of 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,3,3-trifluoropropanethioamide?
The InChIKey is AHDJQPWGWLZEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O2S2/c9-8(10,11)6(7(12)16)5-13-1-3-17(14,15)4-2-13/h6H,1-5H2,(H2,12,16).
What are the key properties of 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,3,3-trifluoropropanethioamide?
2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,3,3-trifluoropropanethioamide has a molecular weight of 290.33 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,3,3-trifluoropropanethioamide is sourced from PubChem (CID 103368549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).