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

C12H16FN3O2S — CID 126634136

IUPAC(2R,5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine
SMILESC[C@@H]1C(N)=N[C@](C)(c2cc(N)ccc2F)CS1(=O)=O
InChIInChI=1S/C12H16FN3O2S/c1-7-11(15)16-12(2,6-19(7,17)18)9-5-8(14)3-4-10(9)13/h3-5,7H,6,14H2,1-2H3,(H2,15,16)/t7-,12+/m1/s1
InChIKeyOWYKRMRBZSGMJQ-KRTXAFLBSA-N
MW285.34 g/mol
LogP0.80
Rot. Bonds1

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

(2R,5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine (PubChem CID 126634136) has the molecular formula C12H16FN3O2S and a molecular weight of 285.34 g/mol. Its IUPAC name is (2R,5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine.

Molecular Properties

Compound Name(2R,5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine
PubChem CID126634136
Molecular FormulaC12H16FN3O2S
Molecular Weight285.34 g/mol
Exact Mass285.09
IUPAC Name(2R,5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine
SMILESC[C@@H]1C(N)=N[C@](C)(c2cc(N)ccc2F)CS1(=O)=O
InChIInChI=1S/C12H16FN3O2S/c1-7-11(15)16-12(2,6-19(7,17)18)9-5-8(14)3-4-10(9)13/h3-5,7H,6,14H2,1-2H3,(H2,15,16)/t7-,12+/m1/s1
InChIKeyOWYKRMRBZSGMJQ-KRTXAFLBSA-N
XLogP0.80
TPSA98.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine?
The IUPAC name of (2R,5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine (CID 126634136) is (2R,5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine.
What is the SMILES notation for (2R,5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine?
The canonical SMILES for (2R,5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine is C[C@@H]1C(N)=N[C@](C)(c2cc(N)ccc2F)CS1(=O)=O.
What is the InChIKey of (2R,5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine?
The InChIKey is OWYKRMRBZSGMJQ-KRTXAFLBSA-N. The full InChI is InChI=1S/C12H16FN3O2S/c1-7-11(15)16-12(2,6-19(7,17)18)9-5-8(14)3-4-10(9)13/h3-5,7H,6,14H2,1-2H3,(H2,15,16)/t7-,12+/m1/s1.
What are the key properties of (2R,5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine?
(2R,5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine has a molecular weight of 285.34 g/mol, XLogP of 0.80, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine is sourced from PubChem (CID 126634136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).