3,3,3-trifluoro-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]propanethioamide

C8H13F3N2OS2 — CID 103368619

IUPAC3,3,3-trifluoro-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]propanethioamide
SMILESNC(=S)C(CN1CCS(=O)CC1)C(F)(F)F
InChIInChI=1S/C8H13F3N2OS2/c9-8(10,11)6(7(12)15)5-13-1-3-16(14)4-2-13/h6H,1-5H2,(H2,12,15)
InChIKeyAZJDCIOSNMQKQM-UHFFFAOYSA-N
MW274.33 g/mol
LogP0.52
Rot. Bonds3

About 3,3,3-trifluoro-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]propanethioamide

3,3,3-trifluoro-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]propanethioamide (PubChem CID 103368619) has the molecular formula C8H13F3N2OS2 and a molecular weight of 274.33 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]propanethioamide
PubChem CID103368619
Molecular FormulaC8H13F3N2OS2
Molecular Weight274.33 g/mol
Exact Mass274.04
IUPAC Name3,3,3-trifluoro-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]propanethioamide
SMILESNC(=S)C(CN1CCS(=O)CC1)C(F)(F)F
InChIInChI=1S/C8H13F3N2OS2/c9-8(10,11)6(7(12)15)5-13-1-3-16(14)4-2-13/h6H,1-5H2,(H2,12,15)
InChIKeyAZJDCIOSNMQKQM-UHFFFAOYSA-N
XLogP0.52
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 50.52
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 3,3,3-trifluoro-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]propanethioamide (CID 103368619) is 3,3,3-trifluoro-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]propanethioamide is NC(=S)C(CN1CCS(=O)CC1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]propanethioamide?
The InChIKey is AZJDCIOSNMQKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2OS2/c9-8(10,11)6(7(12)15)5-13-1-3-16(14)4-2-13/h6H,1-5H2,(H2,12,15).
What are the key properties of 3,3,3-trifluoro-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]propanethioamide?
3,3,3-trifluoro-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]propanethioamide has a molecular weight of 274.33 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]propanethioamide is sourced from PubChem (CID 103368619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).