(3R)-3-(5-amino-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C13H18FN3O2S — CID 86715778

IUPAC(3R)-3-(5-amino-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2cc(N)ccc2F)CS1(=O)=O
InChIInChI=1S/C13H18FN3O2S/c1-12(2)11(16)17-13(3,7-20(12,18)19)9-6-8(15)4-5-10(9)14/h4-6H,7,15H2,1-3H3,(H2,16,17)/t13-/m0/s1
InChIKeyHIUMBVBKCIHWGI-ZDUSSCGKSA-N
MW299.37 g/mol
LogP1.19
Rot. Bonds1

About (3R)-3-(5-amino-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

(3R)-3-(5-amino-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 86715778) has the molecular formula C13H18FN3O2S and a molecular weight of 299.37 g/mol. Its IUPAC name is (3R)-3-(5-amino-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R)-3-(5-amino-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID86715778
Molecular FormulaC13H18FN3O2S
Molecular Weight299.37 g/mol
Exact Mass299.11
IUPAC Name(3R)-3-(5-amino-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2cc(N)ccc2F)CS1(=O)=O
InChIInChI=1S/C13H18FN3O2S/c1-12(2)11(16)17-13(3,7-20(12,18)19)9-6-8(15)4-5-10(9)14/h4-6H,7,15H2,1-3H3,(H2,16,17)/t13-/m0/s1
InChIKeyHIUMBVBKCIHWGI-ZDUSSCGKSA-N
XLogP1.19
TPSA98.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2,2-difluoropropanamide
CID 66562863
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2,2-difluoroacetamide
CID 66562958
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]propanamide
CID 89094874
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-2,2-difluoroacetamide
CID 89094947
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]propanamide
CID 89094948
US9499502, Table A: Entry 66
CID 89095137
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide
CID 89095159
US9499502, Table A: Entry 50
CID 89095194
(3R,6S)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-6-phenyl-2H-1,4-thiazin-5-amine
CID 89095299
US9181236, Table A, 16
CID 89419819
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]acetamide
CID 66562865
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]acetamide
CID 66563059

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(5-amino-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R)-3-(5-amino-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 86715778) is (3R)-3-(5-amino-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R)-3-(5-amino-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R)-3-(5-amino-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is CC1(C)C(N)=N[C@](C)(c2cc(N)ccc2F)CS1(=O)=O.
What is the InChIKey of (3R)-3-(5-amino-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is HIUMBVBKCIHWGI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H18FN3O2S/c1-12(2)11(16)17-13(3,7-20(12,18)19)9-6-8(15)4-5-10(9)14/h4-6H,7,15H2,1-3H3,(H2,16,17)/t13-/m0/s1.
What are the key properties of (3R)-3-(5-amino-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3R)-3-(5-amino-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 299.37 g/mol, XLogP of 1.19, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(5-amino-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 86715778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).