3,3,3-trifluoro-2-(thiomorpholin-4-ylmethyl)propanethioamide

C8H13F3N2S2 — CID 103368509

IUPAC3,3,3-trifluoro-2-(thiomorpholin-4-ylmethyl)propanethioamide
SMILESNC(=S)C(CN1CCSCC1)C(F)(F)F
InChIInChI=1S/C8H13F3N2S2/c9-8(10,11)6(7(12)14)5-13-1-3-15-4-2-13/h6H,1-5H2,(H2,12,14)
InChIKeyHVUOJSKQXDUXEF-UHFFFAOYSA-N
MW258.33 g/mol
LogP1.50
Rot. Bonds3

About 3,3,3-trifluoro-2-(thiomorpholin-4-ylmethyl)propanethioamide

3,3,3-trifluoro-2-(thiomorpholin-4-ylmethyl)propanethioamide (PubChem CID 103368509) has the molecular formula C8H13F3N2S2 and a molecular weight of 258.33 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(thiomorpholin-4-ylmethyl)propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(thiomorpholin-4-ylmethyl)propanethioamide
PubChem CID103368509
Molecular FormulaC8H13F3N2S2
Molecular Weight258.33 g/mol
Exact Mass258.05
IUPAC Name3,3,3-trifluoro-2-(thiomorpholin-4-ylmethyl)propanethioamide
SMILESNC(=S)C(CN1CCSCC1)C(F)(F)F
InChIInChI=1S/C8H13F3N2S2/c9-8(10,11)6(7(12)14)5-13-1-3-15-4-2-13/h6H,1-5H2,(H2,12,14)
InChIKeyHVUOJSKQXDUXEF-UHFFFAOYSA-N
XLogP1.50
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.33
LogP ≤ 51.50
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

3,3,3-Trifluoro-2-(thiomorpholin-4-ylmethyl)propan-1-amine
CID 103366136
2-[(2,6-Dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropan-1-amine
CID 103366363
3,3,3-Trifluoro-2-[(2-methylthiomorpholin-4-yl)methyl]propan-1-amine
CID 103366463
2-[(2,2-Dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropan-1-amine
CID 103366468
2-[(1,1-Dioxo-1,4-thiazinan-4-yl)methyl]-3,3,3-trifluoropropanethioamide
CID 103368549
3,3,3-Trifluoro-2-(1,4-thiazepan-4-ylmethyl)propanethioamide
CID 103368585
3,3,3-Trifluoro-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]propanethioamide
CID 103368619
3,3,3-Trifluoro-2-[(3-methylthiomorpholin-4-yl)methyl]propanethioamide
CID 103368740
2-[(2,6-Dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanethioamide
CID 103368741
3,3,3-Trifluoro-2-[[methyl(2-methylsulfanylethyl)amino]methyl]propanethioamide
CID 103368816
3,3,3-Trifluoro-2-[(2-methylthiomorpholin-4-yl)methyl]propanethioamide
CID 103368829
2-[(2,3-Dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanethioamide
CID 103368832

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(thiomorpholin-4-ylmethyl)propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-(thiomorpholin-4-ylmethyl)propanethioamide (CID 103368509) is 3,3,3-trifluoro-2-(thiomorpholin-4-ylmethyl)propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-(thiomorpholin-4-ylmethyl)propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-(thiomorpholin-4-ylmethyl)propanethioamide is NC(=S)C(CN1CCSCC1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(thiomorpholin-4-ylmethyl)propanethioamide?
The InChIKey is HVUOJSKQXDUXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2S2/c9-8(10,11)6(7(12)14)5-13-1-3-15-4-2-13/h6H,1-5H2,(H2,12,14).
What are the key properties of 3,3,3-trifluoro-2-(thiomorpholin-4-ylmethyl)propanethioamide?
3,3,3-trifluoro-2-(thiomorpholin-4-ylmethyl)propanethioamide has a molecular weight of 258.33 g/mol, XLogP of 1.50, 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-(thiomorpholin-4-ylmethyl)propanethioamide is sourced from PubChem (CID 103368509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).