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

C36H35BrF4N4O4S2 — CID 157197145

IUPAC(3R,6S)-6-(3-bromophenyl)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3R,6S)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-6-phenyl-2H-1,4-thiazin-5-amine
SMILESC[C@@]1(c2ccc(F)cc2F)CS(=O)(=O)[C@@](C)(c2cccc(Br)c2)C(N)=N1.C[C@@]1(c2ccc(F)cc2F)CS(=O)(=O)[C@@](C)(c2ccccc2)C(N)=N1
InChIInChI=1S/C18H17BrF2N2O2S.C18H18F2N2O2S/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;1-17(14-9-8-13(19)10-15(14)20)11-25(23,24)18(2,16(21)22-17)12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H2,22,23);3-10H,11H2,1-2H3,(H2,21,22)/t2*17-,18-/m00/s1
InChIKeyAQJMKUTVLHXCBY-VIIMOKPPSA-N
MW807.73 g/mol
LogP6.52
Rot. Bonds4

About (3R,6S)-6-(3-bromophenyl)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3R,6S)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-6-phenyl-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;(3R,6S)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-6-phenyl-2H-1,4-thiazin-5-amine (PubChem CID 157197145) has the molecular formula C36H35BrF4N4O4S2 and a molecular weight of 807.73 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;(3R,6S)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-6-phenyl-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;(3R,6S)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-6-phenyl-2H-1,4-thiazin-5-amine
PubChem CID157197145
Molecular FormulaC36H35BrF4N4O4S2
Molecular Weight807.73 g/mol
Exact Mass806.12
IUPAC Name(3R,6S)-6-(3-bromophenyl)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3R,6S)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-6-phenyl-2H-1,4-thiazin-5-amine
SMILESC[C@@]1(c2ccc(F)cc2F)CS(=O)(=O)[C@@](C)(c2cccc(Br)c2)C(N)=N1.C[C@@]1(c2ccc(F)cc2F)CS(=O)(=O)[C@@](C)(c2ccccc2)C(N)=N1
InChIInChI=1S/C18H17BrF2N2O2S.C18H18F2N2O2S/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;1-17(14-9-8-13(19)10-15(14)20)11-25(23,24)18(2,16(21)22-17)12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H2,22,23);3-10H,11H2,1-2H3,(H2,21,22)/t2*17-,18-/m00/s1
InChIKeyAQJMKUTVLHXCBY-VIIMOKPPSA-N
XLogP6.52
TPSA145.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.73
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R,6S)-6-(3-bromophenyl)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3R,6S)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-6-phenyl-2H-1,4-thiazin-5-amine with MolForge

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Related Compounds

6-[3-(cyclopropylmethoxy)phenyl]-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 123753482
(3R,6S)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-6-(3-methylphenyl)-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 122705735
tert-butyl N-[(3R,6S)-3-(2,4-difluorophenyl)-6-(3-hydroxyphenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;(3R,6S)-6-[3-(cyclopropylmethoxy)phenyl]-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;methane
CID 160698127
(3R,6R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine
CID 89095125
(7R)-7-(2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
CID 90024450
(3R,6R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-6-(4-methylphenyl)-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 122705734
(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
CID 159196026
3-(5-bromo-3-fluorothiophen-2-yl)-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine
CID 77143010
2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(4-methylphenyl)-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 158644177
N-[3-[(3R,6S)-5-amino-6-(4-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 66562467
(3S,6R)-3-[5-(3-aminophenyl)-3-fluorothiophen-2-yl]-6-(2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 89095102
(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-6,6-bis(methoxymethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S,6R)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine;(3S,6R)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(3-fluorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 159077621

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;(3R,6S)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-6-phenyl-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;(3R,6S)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-6-phenyl-2H-1,4-thiazin-5-amine (CID 157197145) is (3R,6S)-6-(3-bromophenyl)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3R,6S)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-6-phenyl-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;(3R,6S)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-6-phenyl-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;(3R,6S)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-6-phenyl-2H-1,4-thiazin-5-amine is C[C@@]1(c2ccc(F)cc2F)CS(=O)(=O)[C@@](C)(c2cccc(Br)c2)C(N)=N1.C[C@@]1(c2ccc(F)cc2F)CS(=O)(=O)[C@@](C)(c2ccccc2)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;(3R,6S)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-6-phenyl-2H-1,4-thiazin-5-amine?
The InChIKey is AQJMKUTVLHXCBY-VIIMOKPPSA-N. The full InChI is InChI=1S/C18H17BrF2N2O2S.C18H18F2N2O2S/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;1-17(14-9-8-13(19)10-15(14)20)11-25(23,24)18(2,16(21)22-17)12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H2,22,23);3-10H,11H2,1-2H3,(H2,21,22)/t2*17-,18-/m00/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)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-6-phenyl-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;(3R,6S)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-6-phenyl-2H-1,4-thiazin-5-amine has a molecular weight of 807.73 g/mol, XLogP of 6.52, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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;(3R,6S)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-6-phenyl-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 157197145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).