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

C8H9F3N4OS2 — CID 114449552

IUPAC4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine-2-carbothioamide
SMILESNC(=S)C1CN(c2nnc(C(F)(F)F)s2)CCO1
InChIInChI=1S/C8H9F3N4OS2/c9-8(10,11)6-13-14-7(18-6)15-1-2-16-4(3-15)5(12)17/h4H,1-3H2,(H2,12,17)
InChIKeyDZZWWFCMFXFBJZ-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.05
Rot. Bonds2

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

4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine-2-carbothioamide (PubChem CID 114449552) has the molecular formula C8H9F3N4OS2 and a molecular weight of 298.32 g/mol. Its IUPAC name is 4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine-2-carbothioamide.

Molecular Properties

Compound Name4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine-2-carbothioamide
PubChem CID114449552
Molecular FormulaC8H9F3N4OS2
Molecular Weight298.32 g/mol
Exact Mass298.02
IUPAC Name4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine-2-carbothioamide
SMILESNC(=S)C1CN(c2nnc(C(F)(F)F)s2)CCO1
InChIInChI=1S/C8H9F3N4OS2/c9-8(10,11)6-13-14-7(18-6)15-1-2-16-4(3-15)5(12)17/h4H,1-3H2,(H2,12,17)
InChIKeyDZZWWFCMFXFBJZ-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine-2-carbothioamide?
The IUPAC name of 4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine-2-carbothioamide (CID 114449552) is 4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine-2-carbothioamide.
What is the SMILES notation for 4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine-2-carbothioamide?
The canonical SMILES for 4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine-2-carbothioamide is NC(=S)C1CN(c2nnc(C(F)(F)F)s2)CCO1.
What is the InChIKey of 4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine-2-carbothioamide?
The InChIKey is DZZWWFCMFXFBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4OS2/c9-8(10,11)6-13-14-7(18-6)15-1-2-16-4(3-15)5(12)17/h4H,1-3H2,(H2,12,17).
What are the key properties of 4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine-2-carbothioamide?
4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-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-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine-2-carbothioamide is sourced from PubChem (CID 114449552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).