(5R,6R)-6-(4-tert-butylphenyl)-2,5-dimethyl-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine

C21H24F3N3O2S — CID 51351955

IUPAC(5R,6R)-6-(4-tert-butylphenyl)-2,5-dimethyl-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2cc(F)c(F)cc2F)[C@@H](c2ccc(C(C)(C)C)cc2)S1(=O)=O
InChIInChI=1S/C21H24F3N3O2S/c1-20(2,3)13-8-6-12(7-9-13)18-21(4,26-19(25)27(5)30(18,28)29)14-10-16(23)17(24)11-15(14)22/h6-11,18H,1-5H3,(H2,25,26)/t18-,21-/m1/s1
InChIKeyQDYQZULUELURTD-WIYYLYMNSA-N
MW439.50 g/mol
LogP3.95
Rot. Bonds2

About (5R,6R)-6-(4-tert-butylphenyl)-2,5-dimethyl-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine

(5R,6R)-6-(4-tert-butylphenyl)-2,5-dimethyl-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine (PubChem CID 51351955) has the molecular formula C21H24F3N3O2S and a molecular weight of 439.50 g/mol. Its IUPAC name is (5R,6R)-6-(4-tert-butylphenyl)-2,5-dimethyl-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5R,6R)-6-(4-tert-butylphenyl)-2,5-dimethyl-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine
PubChem CID51351955
Molecular FormulaC21H24F3N3O2S
Molecular Weight439.50 g/mol
Exact Mass439.15
IUPAC Name(5R,6R)-6-(4-tert-butylphenyl)-2,5-dimethyl-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2cc(F)c(F)cc2F)[C@@H](c2ccc(C(C)(C)C)cc2)S1(=O)=O
InChIInChI=1S/C21H24F3N3O2S/c1-20(2,3)13-8-6-12(7-9-13)18-21(4,26-19(25)27(5)30(18,28)29)14-10-16(23)17(24)11-15(14)22/h6-11,18H,1-5H3,(H2,25,26)/t18-,21-/m1/s1
InChIKeyQDYQZULUELURTD-WIYYLYMNSA-N
XLogP3.95
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-(4-tert-butylphenyl)-2,5-dimethyl-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5R,6R)-6-(4-tert-butylphenyl)-2,5-dimethyl-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine (CID 51351955) is (5R,6R)-6-(4-tert-butylphenyl)-2,5-dimethyl-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5R,6R)-6-(4-tert-butylphenyl)-2,5-dimethyl-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5R,6R)-6-(4-tert-butylphenyl)-2,5-dimethyl-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2cc(F)c(F)cc2F)[C@@H](c2ccc(C(C)(C)C)cc2)S1(=O)=O.
What is the InChIKey of (5R,6R)-6-(4-tert-butylphenyl)-2,5-dimethyl-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is QDYQZULUELURTD-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H24F3N3O2S/c1-20(2,3)13-8-6-12(7-9-13)18-21(4,26-19(25)27(5)30(18,28)29)14-10-16(23)17(24)11-15(14)22/h6-11,18H,1-5H3,(H2,25,26)/t18-,21-/m1/s1.
What are the key properties of (5R,6R)-6-(4-tert-butylphenyl)-2,5-dimethyl-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine?
(5R,6R)-6-(4-tert-butylphenyl)-2,5-dimethyl-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 439.50 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-(4-tert-butylphenyl)-2,5-dimethyl-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 51351955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).