(1S,3R)-3-(2-fluoro-5-iodophenyl)-3,6,6-trimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-amine

C15H18F4IN3OS — CID 134281749

IUPAC(1S,3R)-3-(2-fluoro-5-iodophenyl)-3,6,6-trimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2cc(I)ccc2F)C[S@@]1(=O)=NCC(F)(F)F
InChIInChI=1S/C15H18F4IN3OS/c1-13(2)12(21)23-14(3,10-6-9(20)4-5-11(10)16)8-25(13,24)22-7-15(17,18)19/h4-6H,7-8H2,1-3H3,(H2,21,23)/t14-,25-/m0/s1
InChIKeyDAAODXRGICIGIS-SXBQZSJRSA-N
MW491.29 g/mol
LogP3.83
Rot. Bonds2

About (1S,3R)-3-(2-fluoro-5-iodophenyl)-3,6,6-trimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-amine

(1S,3R)-3-(2-fluoro-5-iodophenyl)-3,6,6-trimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-amine (PubChem CID 134281749) has the molecular formula C15H18F4IN3OS and a molecular weight of 491.29 g/mol. Its IUPAC name is (1S,3R)-3-(2-fluoro-5-iodophenyl)-3,6,6-trimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(1S,3R)-3-(2-fluoro-5-iodophenyl)-3,6,6-trimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-amine
PubChem CID134281749
Molecular FormulaC15H18F4IN3OS
Molecular Weight491.29 g/mol
Exact Mass491.02
IUPAC Name(1S,3R)-3-(2-fluoro-5-iodophenyl)-3,6,6-trimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2cc(I)ccc2F)C[S@@]1(=O)=NCC(F)(F)F
InChIInChI=1S/C15H18F4IN3OS/c1-13(2)12(21)23-14(3,10-6-9(20)4-5-11(10)16)8-25(13,24)22-7-15(17,18)19/h4-6H,7-8H2,1-3H3,(H2,21,23)/t14-,25-/m0/s1
InChIKeyDAAODXRGICIGIS-SXBQZSJRSA-N
XLogP3.83
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.29
LogP ≤ 53.83
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,3R)-3-(2-fluoro-5-iodophenyl)-3,6,6-trimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-amine?
The IUPAC name of (1S,3R)-3-(2-fluoro-5-iodophenyl)-3,6,6-trimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-amine (CID 134281749) is (1S,3R)-3-(2-fluoro-5-iodophenyl)-3,6,6-trimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (1S,3R)-3-(2-fluoro-5-iodophenyl)-3,6,6-trimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-amine?
The canonical SMILES for (1S,3R)-3-(2-fluoro-5-iodophenyl)-3,6,6-trimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-amine is CC1(C)C(N)=N[C@](C)(c2cc(I)ccc2F)C[S@@]1(=O)=NCC(F)(F)F.
What is the InChIKey of (1S,3R)-3-(2-fluoro-5-iodophenyl)-3,6,6-trimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-amine?
The InChIKey is DAAODXRGICIGIS-SXBQZSJRSA-N. The full InChI is InChI=1S/C15H18F4IN3OS/c1-13(2)12(21)23-14(3,10-6-9(20)4-5-11(10)16)8-25(13,24)22-7-15(17,18)19/h4-6H,7-8H2,1-3H3,(H2,21,23)/t14-,25-/m0/s1.
What are the key properties of (1S,3R)-3-(2-fluoro-5-iodophenyl)-3,6,6-trimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-amine?
(1S,3R)-3-(2-fluoro-5-iodophenyl)-3,6,6-trimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-amine has a molecular weight of 491.29 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-3-(2-fluoro-5-iodophenyl)-3,6,6-trimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 134281749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).