(3R)-3-(6-bromo-3-fluoro-2-pyridinyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C12H15BrFN3O2S — CID 86715740

IUPAC(3R)-3-(6-bromo-3-fluoro-2-pyridinyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2nc(Br)ccc2F)CS1(=O)=O
InChIInChI=1S/C12H15BrFN3O2S/c1-11(2)10(15)17-12(3,6-20(11,18)19)9-7(14)4-5-8(13)16-9/h4-5H,6H2,1-3H3,(H2,15,17)/t12-/m0/s1
InChIKeyLWVOVBLVWLSESQ-LBPRGKRZSA-N
MW364.24 g/mol
LogP1.76
Rot. Bonds1

About (3R)-3-(6-bromo-3-fluoro-2-pyridinyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

(3R)-3-(6-bromo-3-fluoro-2-pyridinyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 86715740) has the molecular formula C12H15BrFN3O2S and a molecular weight of 364.24 g/mol. Its IUPAC name is (3R)-3-(6-bromo-3-fluoro-2-pyridinyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R)-3-(6-bromo-3-fluoro-2-pyridinyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID86715740
Molecular FormulaC12H15BrFN3O2S
Molecular Weight364.24 g/mol
Exact Mass363.01
IUPAC Name(3R)-3-(6-bromo-3-fluoro-2-pyridinyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2nc(Br)ccc2F)CS1(=O)=O
InChIInChI=1S/C12H15BrFN3O2S/c1-11(2)10(15)17-12(3,6-20(11,18)19)9-7(14)4-5-8(13)16-9/h4-5H,6H2,1-3H3,(H2,15,17)/t12-/m0/s1
InChIKeyLWVOVBLVWLSESQ-LBPRGKRZSA-N
XLogP1.76
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(6-bromo-3-fluoro-2-pyridinyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R)-3-(6-bromo-3-fluoro-2-pyridinyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 86715740) is (3R)-3-(6-bromo-3-fluoro-2-pyridinyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R)-3-(6-bromo-3-fluoro-2-pyridinyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R)-3-(6-bromo-3-fluoro-2-pyridinyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is CC1(C)C(N)=N[C@](C)(c2nc(Br)ccc2F)CS1(=O)=O.
What is the InChIKey of (3R)-3-(6-bromo-3-fluoro-2-pyridinyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is LWVOVBLVWLSESQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H15BrFN3O2S/c1-11(2)10(15)17-12(3,6-20(11,18)19)9-7(14)4-5-8(13)16-9/h4-5H,6H2,1-3H3,(H2,15,17)/t12-/m0/s1.
What are the key properties of (3R)-3-(6-bromo-3-fluoro-2-pyridinyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3R)-3-(6-bromo-3-fluoro-2-pyridinyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 364.24 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(6-bromo-3-fluoro-2-pyridinyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 86715740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).