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

C9H12F3N5S2 — CID 107304534

IUPAC2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(c2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C9H12F3N5S2/c10-9(11,12)7-14-8(19-15-7)17-3-1-16(2-4-17)5-6(13)18/h1-5H2,(H2,13,18)
InChIKeyGHWBJGWFQLMMEK-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.96
Rot. Bonds3

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

2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethanethioamide (PubChem CID 107304534) has the molecular formula C9H12F3N5S2 and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethanethioamide
PubChem CID107304534
Molecular FormulaC9H12F3N5S2
Molecular Weight311.36 g/mol
Exact Mass311.05
IUPAC Name2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(c2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C9H12F3N5S2/c10-9(11,12)7-14-8(19-15-7)17-3-1-16(2-4-17)5-6(13)18/h1-5H2,(H2,13,18)
InChIKeyGHWBJGWFQLMMEK-UHFFFAOYSA-N
XLogP0.96
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.96
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

5-Piperazin-1-yl-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 53418310
5-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]-1,2,4-thiadiazol-3-amine
CID 66280998
3-(Piperazin-1-ylmethyl)-5-(trifluoromethyl)-1,2,4-thiadiazole
CID 83959829
N'-ethyl-N'-propyl-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine
CID 105969391
3-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propan-1-amine
CID 107304468
4-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]butan-1-amine
CID 107304471
2-Methyl-3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propan-1-amine
CID 107304473
5-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]pentan-1-amine
CID 107304475
2-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propan-1-amine
CID 107304490
2-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]butan-1-amine
CID 107304491
2-Methyl-2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propan-1-amine
CID 107304493
2-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]acetonitrile
CID 107304513

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethanethioamide (CID 107304534) is 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethanethioamide is NC(=S)CN1CCN(c2nc(C(F)(F)F)ns2)CC1.
What is the InChIKey of 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethanethioamide?
The InChIKey is GHWBJGWFQLMMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N5S2/c10-9(11,12)7-14-8(19-15-7)17-3-1-16(2-4-17)5-6(13)18/h1-5H2,(H2,13,18).
What are the key properties of 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethanethioamide?
2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethanethioamide has a molecular weight of 311.36 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethanethioamide is sourced from PubChem (CID 107304534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).