5,5-diethyl-N-(4,4,4-trifluorobutyl)-4,6-dihydro-1,3-thiazin-2-amine

C12H21F3N2S — CID 106251300

IUPAC5,5-diethyl-N-(4,4,4-trifluorobutyl)-4,6-dihydro-1,3-thiazin-2-amine
SMILESCCC1(CC)CN=C(NCCCC(F)(F)F)SC1
InChIInChI=1S/C12H21F3N2S/c1-3-11(4-2)8-17-10(18-9-11)16-7-5-6-12(13,14)15/h3-9H2,1-2H3,(H,16,17)
InChIKeyGNAPJBOUVSLHDT-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.83
Rot. Bonds5

About 5,5-diethyl-N-(4,4,4-trifluorobutyl)-4,6-dihydro-1,3-thiazin-2-amine

5,5-diethyl-N-(4,4,4-trifluorobutyl)-4,6-dihydro-1,3-thiazin-2-amine (PubChem CID 106251300) has the molecular formula C12H21F3N2S and a molecular weight of 282.38 g/mol. Its IUPAC name is 5,5-diethyl-N-(4,4,4-trifluorobutyl)-4,6-dihydro-1,3-thiazin-2-amine.

Molecular Properties

Compound Name5,5-diethyl-N-(4,4,4-trifluorobutyl)-4,6-dihydro-1,3-thiazin-2-amine
PubChem CID106251300
Molecular FormulaC12H21F3N2S
Molecular Weight282.38 g/mol
Exact Mass282.14
IUPAC Name5,5-diethyl-N-(4,4,4-trifluorobutyl)-4,6-dihydro-1,3-thiazin-2-amine
SMILESCCC1(CC)CN=C(NCCCC(F)(F)F)SC1
InChIInChI=1S/C12H21F3N2S/c1-3-11(4-2)8-17-10(18-9-11)16-7-5-6-12(13,14)15/h3-9H2,1-2H3,(H,16,17)
InChIKeyGNAPJBOUVSLHDT-UHFFFAOYSA-N
XLogP3.83
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5,5-diethyl-N-(4,4,4-trifluorobutyl)-4,6-dihydro-1,3-thiazin-2-amine?
The IUPAC name of 5,5-diethyl-N-(4,4,4-trifluorobutyl)-4,6-dihydro-1,3-thiazin-2-amine (CID 106251300) is 5,5-diethyl-N-(4,4,4-trifluorobutyl)-4,6-dihydro-1,3-thiazin-2-amine.
What is the SMILES notation for 5,5-diethyl-N-(4,4,4-trifluorobutyl)-4,6-dihydro-1,3-thiazin-2-amine?
The canonical SMILES for 5,5-diethyl-N-(4,4,4-trifluorobutyl)-4,6-dihydro-1,3-thiazin-2-amine is CCC1(CC)CN=C(NCCCC(F)(F)F)SC1.
What is the InChIKey of 5,5-diethyl-N-(4,4,4-trifluorobutyl)-4,6-dihydro-1,3-thiazin-2-amine?
The InChIKey is GNAPJBOUVSLHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2S/c1-3-11(4-2)8-17-10(18-9-11)16-7-5-6-12(13,14)15/h3-9H2,1-2H3,(H,16,17).
What are the key properties of 5,5-diethyl-N-(4,4,4-trifluorobutyl)-4,6-dihydro-1,3-thiazin-2-amine?
5,5-diethyl-N-(4,4,4-trifluorobutyl)-4,6-dihydro-1,3-thiazin-2-amine has a molecular weight of 282.38 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diethyl-N-(4,4,4-trifluorobutyl)-4,6-dihydro-1,3-thiazin-2-amine is sourced from PubChem (CID 106251300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).