4,4-diethyl-N-(2,3,4,5,6-pentafluorophenyl)-5H-1,3-thiazol-2-amine

C13H13F5N2S — CID 115564684

IUPAC4,4-diethyl-N-(2,3,4,5,6-pentafluorophenyl)-5H-1,3-thiazol-2-amine
SMILESCCC1(CC)CSC(Nc2c(F)c(F)c(F)c(F)c2F)=N1
InChIInChI=1S/C13H13F5N2S/c1-3-13(4-2)5-21-12(20-13)19-11-9(17)7(15)6(14)8(16)10(11)18/h3-5H2,1-2H3,(H,19,20)
InChIKeyXMMNWOGQIXUQDE-UHFFFAOYSA-N
MW324.32 g/mol
LogP4.46
Rot. Bonds3

About 4,4-diethyl-N-(2,3,4,5,6-pentafluorophenyl)-5H-1,3-thiazol-2-amine

4,4-diethyl-N-(2,3,4,5,6-pentafluorophenyl)-5H-1,3-thiazol-2-amine (PubChem CID 115564684) has the molecular formula C13H13F5N2S and a molecular weight of 324.32 g/mol. Its IUPAC name is 4,4-diethyl-N-(2,3,4,5,6-pentafluorophenyl)-5H-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4,4-diethyl-N-(2,3,4,5,6-pentafluorophenyl)-5H-1,3-thiazol-2-amine
PubChem CID115564684
Molecular FormulaC13H13F5N2S
Molecular Weight324.32 g/mol
Exact Mass324.07
IUPAC Name4,4-diethyl-N-(2,3,4,5,6-pentafluorophenyl)-5H-1,3-thiazol-2-amine
SMILESCCC1(CC)CSC(Nc2c(F)c(F)c(F)c(F)c2F)=N1
InChIInChI=1S/C13H13F5N2S/c1-3-13(4-2)5-21-12(20-13)19-11-9(17)7(15)6(14)8(16)10(11)18/h3-5H2,1-2H3,(H,19,20)
InChIKeyXMMNWOGQIXUQDE-UHFFFAOYSA-N
XLogP4.46
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-diethyl-N-(2,3,4,5,6-pentafluorophenyl)-5H-1,3-thiazol-2-amine?
The IUPAC name of 4,4-diethyl-N-(2,3,4,5,6-pentafluorophenyl)-5H-1,3-thiazol-2-amine (CID 115564684) is 4,4-diethyl-N-(2,3,4,5,6-pentafluorophenyl)-5H-1,3-thiazol-2-amine.
What is the SMILES notation for 4,4-diethyl-N-(2,3,4,5,6-pentafluorophenyl)-5H-1,3-thiazol-2-amine?
The canonical SMILES for 4,4-diethyl-N-(2,3,4,5,6-pentafluorophenyl)-5H-1,3-thiazol-2-amine is CCC1(CC)CSC(Nc2c(F)c(F)c(F)c(F)c2F)=N1.
What is the InChIKey of 4,4-diethyl-N-(2,3,4,5,6-pentafluorophenyl)-5H-1,3-thiazol-2-amine?
The InChIKey is XMMNWOGQIXUQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F5N2S/c1-3-13(4-2)5-21-12(20-13)19-11-9(17)7(15)6(14)8(16)10(11)18/h3-5H2,1-2H3,(H,19,20).
What are the key properties of 4,4-diethyl-N-(2,3,4,5,6-pentafluorophenyl)-5H-1,3-thiazol-2-amine?
4,4-diethyl-N-(2,3,4,5,6-pentafluorophenyl)-5H-1,3-thiazol-2-amine has a molecular weight of 324.32 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethyl-N-(2,3,4,5,6-pentafluorophenyl)-5H-1,3-thiazol-2-amine is sourced from PubChem (CID 115564684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).