(3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine

C19H19F4N3O2S — CID 89095303

IUPAC(3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine
SMILESC[C@@]1(c2cc(N)ccc2F)CS(=O)(=O)[C@@](C)(c2cccc(C(F)(F)F)c2)C(N)=N1
InChIInChI=1S/C19H19F4N3O2S/c1-17(14-9-13(24)6-7-15(14)20)10-29(27,28)18(2,16(25)26-17)11-4-3-5-12(8-11)19(21,22)23/h3-9H,10,24H2,1-2H3,(H2,25,26)/t17-,18-/m0/s1
InChIKeyVOFOYONCBAPCFX-ROUUACIJSA-N
MW429.44 g/mol
LogP3.34
Rot. Bonds2

About (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine

(3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine (PubChem CID 89095303) has the molecular formula C19H19F4N3O2S and a molecular weight of 429.44 g/mol. Its IUPAC name is (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine
PubChem CID89095303
Molecular FormulaC19H19F4N3O2S
Molecular Weight429.44 g/mol
Exact Mass429.11
IUPAC Name(3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine
SMILESC[C@@]1(c2cc(N)ccc2F)CS(=O)(=O)[C@@](C)(c2cccc(C(F)(F)F)c2)C(N)=N1
InChIInChI=1S/C19H19F4N3O2S/c1-17(14-9-13(24)6-7-15(14)20)10-29(27,28)18(2,16(25)26-17)11-4-3-5-12(8-11)19(21,22)23/h3-9H,10,24H2,1-2H3,(H2,25,26)/t17-,18-/m0/s1
InChIKeyVOFOYONCBAPCFX-ROUUACIJSA-N
XLogP3.34
TPSA98.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine (CID 89095303) is (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine is C[C@@]1(c2cc(N)ccc2F)CS(=O)(=O)[C@@](C)(c2cccc(C(F)(F)F)c2)C(N)=N1.
What is the InChIKey of (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine?
The InChIKey is VOFOYONCBAPCFX-ROUUACIJSA-N. The full InChI is InChI=1S/C19H19F4N3O2S/c1-17(14-9-13(24)6-7-15(14)20)10-29(27,28)18(2,16(25)26-17)11-4-3-5-12(8-11)19(21,22)23/h3-9H,10,24H2,1-2H3,(H2,25,26)/t17-,18-/m0/s1.
What are the key properties of (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine?
(3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine has a molecular weight of 429.44 g/mol, XLogP of 3.34, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 89095303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).