(1S,3S)-3-(2-fluoro-5-iodophenyl)-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine

C14H18F2IN3OS — CID 134281752

IUPAC(1S,3S)-3-(2-fluoro-5-iodophenyl)-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine
SMILESCN=[S@]1(=O)C[C@@](CF)(c2cc(I)ccc2F)N=C(N)C1(C)C
InChIInChI=1S/C14H18F2IN3OS/c1-13(2)12(18)20-14(7-15,8-22(13,21)19-3)10-6-9(17)4-5-11(10)16/h4-6H,7-8H2,1-3H3,(H2,18,20)/t14-,22-/m0/s1
InChIKeyVIVNVEPJOOQVCD-FPTDNZKUSA-N
MW441.29 g/mol
LogP2.84
Rot. Bonds2

About (1S,3S)-3-(2-fluoro-5-iodophenyl)-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine

(1S,3S)-3-(2-fluoro-5-iodophenyl)-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine (PubChem CID 134281752) has the molecular formula C14H18F2IN3OS and a molecular weight of 441.29 g/mol. Its IUPAC name is (1S,3S)-3-(2-fluoro-5-iodophenyl)-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(1S,3S)-3-(2-fluoro-5-iodophenyl)-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine
PubChem CID134281752
Molecular FormulaC14H18F2IN3OS
Molecular Weight441.29 g/mol
Exact Mass441.02
IUPAC Name(1S,3S)-3-(2-fluoro-5-iodophenyl)-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine
SMILESCN=[S@]1(=O)C[C@@](CF)(c2cc(I)ccc2F)N=C(N)C1(C)C
InChIInChI=1S/C14H18F2IN3OS/c1-13(2)12(18)20-14(7-15,8-22(13,21)19-3)10-6-9(17)4-5-11(10)16/h4-6H,7-8H2,1-3H3,(H2,18,20)/t14-,22-/m0/s1
InChIKeyVIVNVEPJOOQVCD-FPTDNZKUSA-N
XLogP2.84
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.29
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S)-3-(2-fluoro-5-iodophenyl)-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (1S,3S)-3-(2-fluoro-5-iodophenyl)-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine (CID 134281752) is (1S,3S)-3-(2-fluoro-5-iodophenyl)-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (1S,3S)-3-(2-fluoro-5-iodophenyl)-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (1S,3S)-3-(2-fluoro-5-iodophenyl)-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine is CN=[S@]1(=O)C[C@@](CF)(c2cc(I)ccc2F)N=C(N)C1(C)C.
What is the InChIKey of (1S,3S)-3-(2-fluoro-5-iodophenyl)-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine?
The InChIKey is VIVNVEPJOOQVCD-FPTDNZKUSA-N. The full InChI is InChI=1S/C14H18F2IN3OS/c1-13(2)12(18)20-14(7-15,8-22(13,21)19-3)10-6-9(17)4-5-11(10)16/h4-6H,7-8H2,1-3H3,(H2,18,20)/t14-,22-/m0/s1.
What are the key properties of (1S,3S)-3-(2-fluoro-5-iodophenyl)-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine?
(1S,3S)-3-(2-fluoro-5-iodophenyl)-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine has a molecular weight of 441.29 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-3-(2-fluoro-5-iodophenyl)-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 134281752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).