(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine

C14H18BrFN2OS — CID 159196026

IUPAC(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
SMILESC=S1(=O)C[C@@](C)(c2cc(Br)ccc2F)N=C(N)C1(C)C
InChIInChI=1S/C14H18BrFN2OS/c1-13(2)12(17)18-14(3,8-20(13,4)19)10-7-9(15)5-6-11(10)16/h5-7H,4,8H2,1-3H3,(H2,17,18)/t14-,20?/m0/s1
InChIKeyXWMYKLKYCHAQOE-PVCZSOGJSA-N
MW361.28 g/mol
LogP2.67
Rot. Bonds1

About (3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine

(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine (PubChem CID 159196026) has the molecular formula C14H18BrFN2OS and a molecular weight of 361.28 g/mol. Its IUPAC name is (3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
PubChem CID159196026
Molecular FormulaC14H18BrFN2OS
Molecular Weight361.28 g/mol
Exact Mass360.03
IUPAC Name(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
SMILESC=S1(=O)C[C@@](C)(c2cc(Br)ccc2F)N=C(N)C1(C)C
InChIInChI=1S/C14H18BrFN2OS/c1-13(2)12(17)18-14(3,8-20(13,4)19)10-7-9(15)5-6-11(10)16/h5-7H,4,8H2,1-3H3,(H2,17,18)/t14-,20?/m0/s1
InChIKeyXWMYKLKYCHAQOE-PVCZSOGJSA-N
XLogP2.67
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine (CID 159196026) is (3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine is C=S1(=O)C[C@@](C)(c2cc(Br)ccc2F)N=C(N)C1(C)C.
What is the InChIKey of (3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine?
The InChIKey is XWMYKLKYCHAQOE-PVCZSOGJSA-N. The full InChI is InChI=1S/C14H18BrFN2OS/c1-13(2)12(17)18-14(3,8-20(13,4)19)10-7-9(15)5-6-11(10)16/h5-7H,4,8H2,1-3H3,(H2,17,18)/t14-,20?/m0/s1.
What are the key properties of (3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine?
(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine has a molecular weight of 361.28 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 159196026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).