3-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole-3,5-diamine;hydrobromide

C4H6BrF3N4S — CID 21298776

IUPAC3-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole-3,5-diamine;hydrobromide
SMILESBr.Nc1nc(NCC(F)(F)F)ns1
InChIInChI=1S/C4H5F3N4S.BrH/c5-4(6,7)1-9-3-10-2(8)12-11-3;/h1H2,(H3,8,9,10,11);1H
InChIKeyTUPWSWLJDSELPV-UHFFFAOYSA-N
MW279.08 g/mol
LogP1.67
Rot. Bonds2

About 3-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole-3,5-diamine;hydrobromide

3-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole-3,5-diamine;hydrobromide (PubChem CID 21298776) has the molecular formula C4H6BrF3N4S and a molecular weight of 279.08 g/mol. Its IUPAC name is 3-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole-3,5-diamine;hydrobromide.

Molecular Properties

Compound Name3-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole-3,5-diamine;hydrobromide
PubChem CID21298776
Molecular FormulaC4H6BrF3N4S
Molecular Weight279.08 g/mol
Exact Mass277.94
IUPAC Name3-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole-3,5-diamine;hydrobromide
SMILESBr.Nc1nc(NCC(F)(F)F)ns1
InChIInChI=1S/C4H5F3N4S.BrH/c5-4(6,7)1-9-3-10-2(8)12-11-3;/h1H2,(H3,8,9,10,11);1H
InChIKeyTUPWSWLJDSELPV-UHFFFAOYSA-N
XLogP1.67
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.08
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole-3,5-diamine;hydrobromide?
The IUPAC name of 3-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole-3,5-diamine;hydrobromide (CID 21298776) is 3-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole-3,5-diamine;hydrobromide.
What is the SMILES notation for 3-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole-3,5-diamine;hydrobromide?
The canonical SMILES for 3-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole-3,5-diamine;hydrobromide is Br.Nc1nc(NCC(F)(F)F)ns1.
What is the InChIKey of 3-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole-3,5-diamine;hydrobromide?
The InChIKey is TUPWSWLJDSELPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3N4S.BrH/c5-4(6,7)1-9-3-10-2(8)12-11-3;/h1H2,(H3,8,9,10,11);1H.
What are the key properties of 3-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole-3,5-diamine;hydrobromide?
3-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole-3,5-diamine;hydrobromide has a molecular weight of 279.08 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole-3,5-diamine;hydrobromide is sourced from PubChem (CID 21298776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).