3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide

C8H11F3N4S2 — CID 107304525

IUPAC3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide
SMILESCCN(CCC(N)=S)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H11F3N4S2/c1-2-15(4-3-5(12)16)7-13-6(14-17-7)8(9,10)11/h2-4H2,1H3,(H2,12,16)
InChIKeyQLLHGDQESZRITI-UHFFFAOYSA-N
MW284.33 g/mol
LogP2.06
Rot. Bonds5

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

3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide (PubChem CID 107304525) has the molecular formula C8H11F3N4S2 and a molecular weight of 284.33 g/mol. Its IUPAC name is 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide.

Molecular Properties

Compound Name3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide
PubChem CID107304525
Molecular FormulaC8H11F3N4S2
Molecular Weight284.33 g/mol
Exact Mass284.04
IUPAC Name3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide
SMILESCCN(CCC(N)=S)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H11F3N4S2/c1-2-15(4-3-5(12)16)7-13-6(14-17-7)8(9,10)11/h2-4H2,1H3,(H2,12,16)
InChIKeyQLLHGDQESZRITI-UHFFFAOYSA-N
XLogP2.06
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide?
The IUPAC name of 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide (CID 107304525) is 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide.
What is the SMILES notation for 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide?
The canonical SMILES for 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide is CCN(CCC(N)=S)c1nc(C(F)(F)F)ns1.
What is the InChIKey of 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide?
The InChIKey is QLLHGDQESZRITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4S2/c1-2-15(4-3-5(12)16)7-13-6(14-17-7)8(9,10)11/h2-4H2,1H3,(H2,12,16).
What are the key properties of 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide?
3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide has a molecular weight of 284.33 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide is sourced from PubChem (CID 107304525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).