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

C15H21BrFN3O2S — CID 123234383

IUPAC3-(6-bromo-3-fluoro-2-pyridinyl)-6-butyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCCCCC1(C)C(N)=NC(C)(c2nc(Br)ccc2F)CS1(=O)=O
InChIInChI=1S/C15H21BrFN3O2S/c1-4-5-8-15(3)13(18)20-14(2,9-23(15,21)22)12-10(17)6-7-11(16)19-12/h6-7H,4-5,8-9H2,1-3H3,(H2,18,20)
InChIKeyJDDPBKZUDKRUFG-UHFFFAOYSA-N
MW406.32 g/mol
LogP2.93
Rot. Bonds4

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

3-(6-bromo-3-fluoro-2-pyridinyl)-6-butyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 123234383) has the molecular formula C15H21BrFN3O2S and a molecular weight of 406.32 g/mol. Its IUPAC name is 3-(6-bromo-3-fluoro-2-pyridinyl)-6-butyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name3-(6-bromo-3-fluoro-2-pyridinyl)-6-butyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID123234383
Molecular FormulaC15H21BrFN3O2S
Molecular Weight406.32 g/mol
Exact Mass405.05
IUPAC Name3-(6-bromo-3-fluoro-2-pyridinyl)-6-butyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCCCCC1(C)C(N)=NC(C)(c2nc(Br)ccc2F)CS1(=O)=O
InChIInChI=1S/C15H21BrFN3O2S/c1-4-5-8-15(3)13(18)20-14(2,9-23(15,21)22)12-10(17)6-7-11(16)19-12/h6-7H,4-5,8-9H2,1-3H3,(H2,18,20)
InChIKeyJDDPBKZUDKRUFG-UHFFFAOYSA-N
XLogP2.93
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 52.93
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 3-(6-bromo-3-fluoro-2-pyridinyl)-6-butyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of 3-(6-bromo-3-fluoro-2-pyridinyl)-6-butyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 123234383) is 3-(6-bromo-3-fluoro-2-pyridinyl)-6-butyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for 3-(6-bromo-3-fluoro-2-pyridinyl)-6-butyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for 3-(6-bromo-3-fluoro-2-pyridinyl)-6-butyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is CCCCC1(C)C(N)=NC(C)(c2nc(Br)ccc2F)CS1(=O)=O.
What is the InChIKey of 3-(6-bromo-3-fluoro-2-pyridinyl)-6-butyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is JDDPBKZUDKRUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFN3O2S/c1-4-5-8-15(3)13(18)20-14(2,9-23(15,21)22)12-10(17)6-7-11(16)19-12/h6-7H,4-5,8-9H2,1-3H3,(H2,18,20).
What are the key properties of 3-(6-bromo-3-fluoro-2-pyridinyl)-6-butyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
3-(6-bromo-3-fluoro-2-pyridinyl)-6-butyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 406.32 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-3-fluoro-2-pyridinyl)-6-butyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 123234383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).