5-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazole-3,5-diamine

C6H9F3N4S — CID 115522982

IUPAC5-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazole-3,5-diamine
SMILESNc1nsc(NCCCC(F)(F)F)n1
InChIInChI=1S/C6H9F3N4S/c7-6(8,9)2-1-3-11-5-12-4(10)13-14-5/h1-3H2,(H3,10,11,12,13)
InChIKeyGBYQDXHPAPGXMF-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.87
Rot. Bonds4

About 5-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazole-3,5-diamine

5-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazole-3,5-diamine (PubChem CID 115522982) has the molecular formula C6H9F3N4S and a molecular weight of 226.23 g/mol. Its IUPAC name is 5-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazole-3,5-diamine.

Molecular Properties

Compound Name5-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazole-3,5-diamine
PubChem CID115522982
Molecular FormulaC6H9F3N4S
Molecular Weight226.23 g/mol
Exact Mass226.05
IUPAC Name5-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazole-3,5-diamine
SMILESNc1nsc(NCCCC(F)(F)F)n1
InChIInChI=1S/C6H9F3N4S/c7-6(8,9)2-1-3-11-5-12-4(10)13-14-5/h1-3H2,(H3,10,11,12,13)
InChIKeyGBYQDXHPAPGXMF-UHFFFAOYSA-N
XLogP1.87
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazole-3,5-diamine?
The IUPAC name of 5-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazole-3,5-diamine (CID 115522982) is 5-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazole-3,5-diamine.
What is the SMILES notation for 5-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazole-3,5-diamine?
The canonical SMILES for 5-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazole-3,5-diamine is Nc1nsc(NCCCC(F)(F)F)n1.
What is the InChIKey of 5-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazole-3,5-diamine?
The InChIKey is GBYQDXHPAPGXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N4S/c7-6(8,9)2-1-3-11-5-12-4(10)13-14-5/h1-3H2,(H3,10,11,12,13).
What are the key properties of 5-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazole-3,5-diamine?
5-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazole-3,5-diamine has a molecular weight of 226.23 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazole-3,5-diamine is sourced from PubChem (CID 115522982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).