2-methyl-2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanethioamide

C11H16F3N5S2 — CID 107304537

IUPAC2-methyl-2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanethioamide
SMILESCC(C)(C(N)=S)N1CCN(c2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C11H16F3N5S2/c1-10(2,7(15)20)19-5-3-18(4-6-19)9-16-8(17-21-9)11(12,13)14/h3-6H2,1-2H3,(H2,15,20)
InChIKeyZAGNHDWTFLKIIL-UHFFFAOYSA-N
MW339.41 g/mol
LogP1.74
Rot. Bonds3

About 2-methyl-2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanethioamide

2-methyl-2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanethioamide (PubChem CID 107304537) has the molecular formula C11H16F3N5S2 and a molecular weight of 339.41 g/mol. Its IUPAC name is 2-methyl-2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-methyl-2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanethioamide
PubChem CID107304537
Molecular FormulaC11H16F3N5S2
Molecular Weight339.41 g/mol
Exact Mass339.08
IUPAC Name2-methyl-2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanethioamide
SMILESCC(C)(C(N)=S)N1CCN(c2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C11H16F3N5S2/c1-10(2,7(15)20)19-5-3-18(4-6-19)9-16-8(17-21-9)11(12,13)14/h3-6H2,1-2H3,(H2,15,20)
InChIKeyZAGNHDWTFLKIIL-UHFFFAOYSA-N
XLogP1.74
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-methyl-2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanethioamide?
The IUPAC name of 2-methyl-2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanethioamide (CID 107304537) is 2-methyl-2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanethioamide.
What is the SMILES notation for 2-methyl-2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanethioamide?
The canonical SMILES for 2-methyl-2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanethioamide is CC(C)(C(N)=S)N1CCN(c2nc(C(F)(F)F)ns2)CC1.
What is the InChIKey of 2-methyl-2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanethioamide?
The InChIKey is ZAGNHDWTFLKIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5S2/c1-10(2,7(15)20)19-5-3-18(4-6-19)9-16-8(17-21-9)11(12,13)14/h3-6H2,1-2H3,(H2,15,20).
What are the key properties of 2-methyl-2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanethioamide?
2-methyl-2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanethioamide has a molecular weight of 339.41 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanethioamide is sourced from PubChem (CID 107304537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).