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

C10H12BrFN4O2S — CID 88594129

IUPAC(5R)-5-(6-bromo-3-fluoro-2-pyridinyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2nc(Br)ccc2F)CS1(=O)=O
InChIInChI=1S/C10H12BrFN4O2S/c1-10(8-6(12)3-4-7(11)14-8)5-19(17,18)16(2)9(13)15-10/h3-4H,5H2,1-2H3,(H2,13,15)/t10-/m0/s1
InChIKeyPRCCLLOFFCXGKV-JTQLQIEISA-N
MW351.20 g/mol
LogP0.79
Rot. Bonds1

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

(5R)-5-(6-bromo-3-fluoro-2-pyridinyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 88594129) has the molecular formula C10H12BrFN4O2S and a molecular weight of 351.20 g/mol. Its IUPAC name is (5R)-5-(6-bromo-3-fluoro-2-pyridinyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5R)-5-(6-bromo-3-fluoro-2-pyridinyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID88594129
Molecular FormulaC10H12BrFN4O2S
Molecular Weight351.20 g/mol
Exact Mass349.98
IUPAC Name(5R)-5-(6-bromo-3-fluoro-2-pyridinyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2nc(Br)ccc2F)CS1(=O)=O
InChIInChI=1S/C10H12BrFN4O2S/c1-10(8-6(12)3-4-7(11)14-8)5-19(17,18)16(2)9(13)15-10/h3-4H,5H2,1-2H3,(H2,13,15)/t10-/m0/s1
InChIKeyPRCCLLOFFCXGKV-JTQLQIEISA-N
XLogP0.79
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 50.79
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 (5R)-5-(6-bromo-3-fluoro-2-pyridinyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5R)-5-(6-bromo-3-fluoro-2-pyridinyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 88594129) is (5R)-5-(6-bromo-3-fluoro-2-pyridinyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5R)-5-(6-bromo-3-fluoro-2-pyridinyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5R)-5-(6-bromo-3-fluoro-2-pyridinyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2nc(Br)ccc2F)CS1(=O)=O.
What is the InChIKey of (5R)-5-(6-bromo-3-fluoro-2-pyridinyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is PRCCLLOFFCXGKV-JTQLQIEISA-N. The full InChI is InChI=1S/C10H12BrFN4O2S/c1-10(8-6(12)3-4-7(11)14-8)5-19(17,18)16(2)9(13)15-10/h3-4H,5H2,1-2H3,(H2,13,15)/t10-/m0/s1.
What are the key properties of (5R)-5-(6-bromo-3-fluoro-2-pyridinyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5R)-5-(6-bromo-3-fluoro-2-pyridinyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 351.20 g/mol, XLogP of 0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(6-bromo-3-fluoro-2-pyridinyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 88594129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).