(4R)-4-(2-fluoro-5-nitrophenyl)-4,5,5-trimethyl-6H-1,3-thiazin-2-amine

C13H16FN3O2S — CID 59250525

IUPAC(4R)-4-(2-fluoro-5-nitrophenyl)-4,5,5-trimethyl-6H-1,3-thiazin-2-amine
SMILESCC1(C)CSC(N)=N[C@]1(C)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H16FN3O2S/c1-12(2)7-20-11(15)16-13(12,3)9-6-8(17(18)19)4-5-10(9)14/h4-6H,7H2,1-3H3,(H2,15,16)/t13-/m1/s1
InChIKeyOHLAEEKBWRFVOP-CYBMUJFWSA-N
MW297.36 g/mol
LogP3.04
Rot. Bonds2

About (4R)-4-(2-fluoro-5-nitrophenyl)-4,5,5-trimethyl-6H-1,3-thiazin-2-amine

(4R)-4-(2-fluoro-5-nitrophenyl)-4,5,5-trimethyl-6H-1,3-thiazin-2-amine (PubChem CID 59250525) has the molecular formula C13H16FN3O2S and a molecular weight of 297.36 g/mol. Its IUPAC name is (4R)-4-(2-fluoro-5-nitrophenyl)-4,5,5-trimethyl-6H-1,3-thiazin-2-amine.

Molecular Properties

Compound Name(4R)-4-(2-fluoro-5-nitrophenyl)-4,5,5-trimethyl-6H-1,3-thiazin-2-amine
PubChem CID59250525
Molecular FormulaC13H16FN3O2S
Molecular Weight297.36 g/mol
Exact Mass297.09
IUPAC Name(4R)-4-(2-fluoro-5-nitrophenyl)-4,5,5-trimethyl-6H-1,3-thiazin-2-amine
SMILESCC1(C)CSC(N)=N[C@]1(C)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H16FN3O2S/c1-12(2)7-20-11(15)16-13(12,3)9-6-8(17(18)19)4-5-10(9)14/h4-6H,7H2,1-3H3,(H2,15,16)/t13-/m1/s1
InChIKeyOHLAEEKBWRFVOP-CYBMUJFWSA-N
XLogP3.04
TPSA81.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-fluoro-5-nitrophenyl)-4,5,5-trimethyl-6H-1,3-thiazin-2-amine?
The IUPAC name of (4R)-4-(2-fluoro-5-nitrophenyl)-4,5,5-trimethyl-6H-1,3-thiazin-2-amine (CID 59250525) is (4R)-4-(2-fluoro-5-nitrophenyl)-4,5,5-trimethyl-6H-1,3-thiazin-2-amine.
What is the SMILES notation for (4R)-4-(2-fluoro-5-nitrophenyl)-4,5,5-trimethyl-6H-1,3-thiazin-2-amine?
The canonical SMILES for (4R)-4-(2-fluoro-5-nitrophenyl)-4,5,5-trimethyl-6H-1,3-thiazin-2-amine is CC1(C)CSC(N)=N[C@]1(C)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of (4R)-4-(2-fluoro-5-nitrophenyl)-4,5,5-trimethyl-6H-1,3-thiazin-2-amine?
The InChIKey is OHLAEEKBWRFVOP-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H16FN3O2S/c1-12(2)7-20-11(15)16-13(12,3)9-6-8(17(18)19)4-5-10(9)14/h4-6H,7H2,1-3H3,(H2,15,16)/t13-/m1/s1.
What are the key properties of (4R)-4-(2-fluoro-5-nitrophenyl)-4,5,5-trimethyl-6H-1,3-thiazin-2-amine?
(4R)-4-(2-fluoro-5-nitrophenyl)-4,5,5-trimethyl-6H-1,3-thiazin-2-amine has a molecular weight of 297.36 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2-fluoro-5-nitrophenyl)-4,5,5-trimethyl-6H-1,3-thiazin-2-amine is sourced from PubChem (CID 59250525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).