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

C19H17F5N2O2S — CID 89095402

IUPAC(3R,6S)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine
SMILESC[C@@]1(c2ccc(F)cc2F)CS(=O)(=O)[C@@](C)(c2cccc(C(F)(F)F)c2)C(N)=N1
InChIInChI=1S/C19H17F5N2O2S/c1-17(14-7-6-13(20)9-15(14)21)10-29(27,28)18(2,16(25)26-17)11-4-3-5-12(8-11)19(22,23)24/h3-9H,10H2,1-2H3,(H2,25,26)/t17-,18-/m0/s1
InChIKeyDPSKZHWZWPCSEG-ROUUACIJSA-N
MW432.41 g/mol
LogP3.90
Rot. Bonds2

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

(3R,6S)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine (PubChem CID 89095402) has the molecular formula C19H17F5N2O2S and a molecular weight of 432.41 g/mol. Its IUPAC name is (3R,6S)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R,6S)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine
PubChem CID89095402
Molecular FormulaC19H17F5N2O2S
Molecular Weight432.41 g/mol
Exact Mass432.09
IUPAC Name(3R,6S)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine
SMILESC[C@@]1(c2ccc(F)cc2F)CS(=O)(=O)[C@@](C)(c2cccc(C(F)(F)F)c2)C(N)=N1
InChIInChI=1S/C19H17F5N2O2S/c1-17(14-7-6-13(20)9-15(14)21)10-29(27,28)18(2,16(25)26-17)11-4-3-5-12(8-11)19(22,23)24/h3-9H,10H2,1-2H3,(H2,25,26)/t17-,18-/m0/s1
InChIKeyDPSKZHWZWPCSEG-ROUUACIJSA-N
XLogP3.90
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R,6S)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine (CID 89095402) is (3R,6S)-3-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R,6S)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine is C[C@@]1(c2ccc(F)cc2F)CS(=O)(=O)[C@@](C)(c2cccc(C(F)(F)F)c2)C(N)=N1.
What is the InChIKey of (3R,6S)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine?
The InChIKey is DPSKZHWZWPCSEG-ROUUACIJSA-N. The full InChI is InChI=1S/C19H17F5N2O2S/c1-17(14-7-6-13(20)9-15(14)21)10-29(27,28)18(2,16(25)26-17)11-4-3-5-12(8-11)19(22,23)24/h3-9H,10H2,1-2H3,(H2,25,26)/t17-,18-/m0/s1.
What are the key properties of (3R,6S)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine?
(3R,6S)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine has a molecular weight of 432.41 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 89095402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).