N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine

C6H8F3N3S — CID 115520544

IUPACN-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine
SMILESFC(F)(F)CCCNc1ncns1
InChIInChI=1S/C6H8F3N3S/c7-6(8,9)2-1-3-10-5-11-4-12-13-5/h4H,1-3H2,(H,10,11,12)
InChIKeyFEFDUJSASBOJKX-UHFFFAOYSA-N
MW211.21 g/mol
LogP2.29
Rot. Bonds4

About N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine

N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine (PubChem CID 115520544) has the molecular formula C6H8F3N3S and a molecular weight of 211.21 g/mol. Its IUPAC name is N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine
PubChem CID115520544
Molecular FormulaC6H8F3N3S
Molecular Weight211.21 g/mol
Exact Mass211.04
IUPAC NameN-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine
SMILESFC(F)(F)CCCNc1ncns1
InChIInChI=1S/C6H8F3N3S/c7-6(8,9)2-1-3-10-5-11-4-12-13-5/h4H,1-3H2,(H,10,11,12)
InChIKeyFEFDUJSASBOJKX-UHFFFAOYSA-N
XLogP2.29
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.21
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine (CID 115520544) is N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine is FC(F)(F)CCCNc1ncns1.
What is the InChIKey of N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is FEFDUJSASBOJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3S/c7-6(8,9)2-1-3-10-5-11-4-12-13-5/h4H,1-3H2,(H,10,11,12).
What are the key properties of N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine?
N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 211.21 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 115520544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).