(5R,6R)-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine

C18H15F6N3O2S — CID 51351956

IUPAC(5R,6R)-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-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(F)(F)F)cc2)S1(=O)=O
InChIInChI=1S/C18H15F6N3O2S/c1-17(11-7-13(20)14(21)8-12(11)19)15(30(28,29)27(2)16(25)26-17)9-3-5-10(6-4-9)18(22,23)24/h3-8,15H,1-2H3,(H2,25,26)/t15-,17-/m1/s1
InChIKeyWNOMIUVNZHOQLF-NVXWUHKLSA-N
MW451.39 g/mol
LogP3.67
Rot. Bonds2

About (5R,6R)-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine

(5R,6R)-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine (PubChem CID 51351956) has the molecular formula C18H15F6N3O2S and a molecular weight of 451.39 g/mol. Its IUPAC name is (5R,6R)-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5R,6R)-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine
PubChem CID51351956
Molecular FormulaC18H15F6N3O2S
Molecular Weight451.39 g/mol
Exact Mass451.08
IUPAC Name(5R,6R)-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-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(F)(F)F)cc2)S1(=O)=O
InChIInChI=1S/C18H15F6N3O2S/c1-17(11-7-13(20)14(21)8-12(11)19)15(30(28,29)27(2)16(25)26-17)9-3-5-10(6-4-9)18(22,23)24/h3-8,15H,1-2H3,(H2,25,26)/t15-,17-/m1/s1
InChIKeyWNOMIUVNZHOQLF-NVXWUHKLSA-N
XLogP3.67
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 53.67
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)-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5R,6R)-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine (CID 51351956) is (5R,6R)-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5R,6R)-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5R,6R)-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-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(F)(F)F)cc2)S1(=O)=O.
What is the InChIKey of (5R,6R)-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is WNOMIUVNZHOQLF-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H15F6N3O2S/c1-17(11-7-13(20)14(21)8-12(11)19)15(30(28,29)27(2)16(25)26-17)9-3-5-10(6-4-9)18(22,23)24/h3-8,15H,1-2H3,(H2,25,26)/t15-,17-/m1/s1.
What are the key properties of (5R,6R)-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine?
(5R,6R)-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 451.39 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 51351956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).