4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine-2-carbothioamide

C8H9F3N4OS2 — CID 107304538

IUPAC4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine-2-carbothioamide
SMILESNC(=S)C1CN(c2nc(C(F)(F)F)ns2)CCO1
InChIInChI=1S/C8H9F3N4OS2/c9-8(10,11)6-13-7(18-14-6)15-1-2-16-4(3-15)5(12)17/h4H,1-3H2,(H2,12,17)
InChIKeyFQPPVEXYSCFVGY-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.05
Rot. Bonds2

About 4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine-2-carbothioamide

4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine-2-carbothioamide (PubChem CID 107304538) has the molecular formula C8H9F3N4OS2 and a molecular weight of 298.32 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine-2-carbothioamide.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine-2-carbothioamide
PubChem CID107304538
Molecular FormulaC8H9F3N4OS2
Molecular Weight298.32 g/mol
Exact Mass298.02
IUPAC Name4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine-2-carbothioamide
SMILESNC(=S)C1CN(c2nc(C(F)(F)F)ns2)CCO1
InChIInChI=1S/C8H9F3N4OS2/c9-8(10,11)6-13-7(18-14-6)15-1-2-16-4(3-15)5(12)17/h4H,1-3H2,(H2,12,17)
InChIKeyFQPPVEXYSCFVGY-UHFFFAOYSA-N
XLogP1.05
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-methoxyethyl)-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine
CID 107304489
4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine-2-carbonitrile
CID 107304520
3-[2-Methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide
CID 107304533
N'-hydroxy-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine-2-carboximidamide
CID 107304619
N-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304684
N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304700
N-(1,4-dioxan-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304787
N-(1-morpholin-4-ylpropan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304840
N-[(4-methylmorpholin-2-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107305031
N-(2-ethoxypropyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107305143
N-[(4-ethylmorpholin-2-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107305195
N-(2-piperidin-4-yloxyethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107305355

Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine-2-carbothioamide?
The IUPAC name of 4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine-2-carbothioamide (CID 107304538) is 4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine-2-carbothioamide.
What is the SMILES notation for 4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine-2-carbothioamide?
The canonical SMILES for 4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine-2-carbothioamide is NC(=S)C1CN(c2nc(C(F)(F)F)ns2)CCO1.
What is the InChIKey of 4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine-2-carbothioamide?
The InChIKey is FQPPVEXYSCFVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4OS2/c9-8(10,11)6-13-7(18-14-6)15-1-2-16-4(3-15)5(12)17/h4H,1-3H2,(H2,12,17).
What are the key properties of 4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine-2-carbothioamide?
4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine-2-carbothioamide has a molecular weight of 298.32 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine-2-carbothioamide is sourced from PubChem (CID 107304538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).