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

C13H17F2N3O2S — CID 89095188

IUPAC(3R)-3-(3-amino-2,6-difluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2c(F)ccc(N)c2F)CS1(=O)=O
InChIInChI=1S/C13H17F2N3O2S/c1-12(2)11(17)18-13(3,6-21(12,19)20)9-7(14)4-5-8(16)10(9)15/h4-5H,6,16H2,1-3H3,(H2,17,18)/t13-/m0/s1
InChIKeyIRNQRCFJTGZSBQ-ZDUSSCGKSA-N
MW317.36 g/mol
LogP1.33
Rot. Bonds1

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

(3R)-3-(3-amino-2,6-difluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 89095188) has the molecular formula C13H17F2N3O2S and a molecular weight of 317.36 g/mol. Its IUPAC name is (3R)-3-(3-amino-2,6-difluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R)-3-(3-amino-2,6-difluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID89095188
Molecular FormulaC13H17F2N3O2S
Molecular Weight317.36 g/mol
Exact Mass317.10
IUPAC Name(3R)-3-(3-amino-2,6-difluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2c(F)ccc(N)c2F)CS1(=O)=O
InChIInChI=1S/C13H17F2N3O2S/c1-12(2)11(17)18-13(3,6-21(12,19)20)9-7(14)4-5-8(16)10(9)15/h4-5H,6,16H2,1-3H3,(H2,17,18)/t13-/m0/s1
InChIKeyIRNQRCFJTGZSBQ-ZDUSSCGKSA-N
XLogP1.33
TPSA98.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 51.33
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-(3-amino-2,6-difluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R)-3-(3-amino-2,6-difluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 89095188) is (3R)-3-(3-amino-2,6-difluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R)-3-(3-amino-2,6-difluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R)-3-(3-amino-2,6-difluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is CC1(C)C(N)=N[C@](C)(c2c(F)ccc(N)c2F)CS1(=O)=O.
What is the InChIKey of (3R)-3-(3-amino-2,6-difluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is IRNQRCFJTGZSBQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17F2N3O2S/c1-12(2)11(17)18-13(3,6-21(12,19)20)9-7(14)4-5-8(16)10(9)15/h4-5H,6,16H2,1-3H3,(H2,17,18)/t13-/m0/s1.
What are the key properties of (3R)-3-(3-amino-2,6-difluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3R)-3-(3-amino-2,6-difluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 317.36 g/mol, XLogP of 1.33, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-amino-2,6-difluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 89095188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).