(3R,6S)-6-(3-bromophenyl)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C18H17BrF2N2O2S — CID 89095400

IUPAC(3R,6S)-6-(3-bromophenyl)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESC[C@@]1(c2ccc(F)cc2F)CS(=O)(=O)[C@@](C)(c2cccc(Br)c2)C(N)=N1
InChIInChI=1S/C18H17BrF2N2O2S/c1-17(14-7-6-13(20)9-15(14)21)10-26(24,25)18(2,16(22)23-17)11-4-3-5-12(19)8-11/h3-9H,10H2,1-2H3,(H2,22,23)/t17-,18-/m0/s1
InChIKeyXTRISXZRTBIAPI-ROUUACIJSA-N
MW443.31 g/mol
LogP3.64
Rot. Bonds2

About (3R,6S)-6-(3-bromophenyl)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

(3R,6S)-6-(3-bromophenyl)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 89095400) has the molecular formula C18H17BrF2N2O2S and a molecular weight of 443.31 g/mol. Its IUPAC name is (3R,6S)-6-(3-bromophenyl)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R,6S)-6-(3-bromophenyl)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID89095400
Molecular FormulaC18H17BrF2N2O2S
Molecular Weight443.31 g/mol
Exact Mass442.02
IUPAC Name(3R,6S)-6-(3-bromophenyl)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESC[C@@]1(c2ccc(F)cc2F)CS(=O)(=O)[C@@](C)(c2cccc(Br)c2)C(N)=N1
InChIInChI=1S/C18H17BrF2N2O2S/c1-17(14-7-6-13(20)9-15(14)21)10-26(24,25)18(2,16(22)23-17)11-4-3-5-12(19)8-11/h3-9H,10H2,1-2H3,(H2,22,23)/t17-,18-/m0/s1
InChIKeyXTRISXZRTBIAPI-ROUUACIJSA-N
XLogP3.64
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.31
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-(3-bromophenyl)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R,6S)-6-(3-bromophenyl)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 89095400) is (3R,6S)-6-(3-bromophenyl)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R,6S)-6-(3-bromophenyl)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R,6S)-6-(3-bromophenyl)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is C[C@@]1(c2ccc(F)cc2F)CS(=O)(=O)[C@@](C)(c2cccc(Br)c2)C(N)=N1.
What is the InChIKey of (3R,6S)-6-(3-bromophenyl)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is XTRISXZRTBIAPI-ROUUACIJSA-N. The full InChI is InChI=1S/C18H17BrF2N2O2S/c1-17(14-7-6-13(20)9-15(14)21)10-26(24,25)18(2,16(22)23-17)11-4-3-5-12(19)8-11/h3-9H,10H2,1-2H3,(H2,22,23)/t17-,18-/m0/s1.
What are the key properties of (3R,6S)-6-(3-bromophenyl)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3R,6S)-6-(3-bromophenyl)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 443.31 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-(3-bromophenyl)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 89095400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).