(4S)-4-(2-fluoro-5-nitrophenyl)-4,6-dimethyl-1,3-thiazin-2-amine

C12H12FN3O2S — CID 58376895

IUPAC(4S)-4-(2-fluoro-5-nitrophenyl)-4,6-dimethyl-1,3-thiazin-2-amine
SMILESCC1=C[C@@](C)(c2cc([N+](=O)[O-])ccc2F)N=C(N)S1
InChIInChI=1S/C12H12FN3O2S/c1-7-6-12(2,15-11(14)19-7)9-5-8(16(17)18)3-4-10(9)13/h3-6H,1-2H3,(H2,14,15)/t12-/m0/s1
InChIKeyIJEAEEHVWDEXNV-LBPRGKRZSA-N
MW281.31 g/mol
LogP2.91
Rot. Bonds2

About (4S)-4-(2-fluoro-5-nitrophenyl)-4,6-dimethyl-1,3-thiazin-2-amine

(4S)-4-(2-fluoro-5-nitrophenyl)-4,6-dimethyl-1,3-thiazin-2-amine (PubChem CID 58376895) has the molecular formula C12H12FN3O2S and a molecular weight of 281.31 g/mol. Its IUPAC name is (4S)-4-(2-fluoro-5-nitrophenyl)-4,6-dimethyl-1,3-thiazin-2-amine.

Molecular Properties

Compound Name(4S)-4-(2-fluoro-5-nitrophenyl)-4,6-dimethyl-1,3-thiazin-2-amine
PubChem CID58376895
Molecular FormulaC12H12FN3O2S
Molecular Weight281.31 g/mol
Exact Mass281.06
IUPAC Name(4S)-4-(2-fluoro-5-nitrophenyl)-4,6-dimethyl-1,3-thiazin-2-amine
SMILESCC1=C[C@@](C)(c2cc([N+](=O)[O-])ccc2F)N=C(N)S1
InChIInChI=1S/C12H12FN3O2S/c1-7-6-12(2,15-11(14)19-7)9-5-8(16(17)18)3-4-10(9)13/h3-6H,1-2H3,(H2,14,15)/t12-/m0/s1
InChIKeyIJEAEEHVWDEXNV-LBPRGKRZSA-N
XLogP2.91
TPSA81.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.91
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 (4S)-4-(2-fluoro-5-nitrophenyl)-4,6-dimethyl-1,3-thiazin-2-amine?
The IUPAC name of (4S)-4-(2-fluoro-5-nitrophenyl)-4,6-dimethyl-1,3-thiazin-2-amine (CID 58376895) is (4S)-4-(2-fluoro-5-nitrophenyl)-4,6-dimethyl-1,3-thiazin-2-amine.
What is the SMILES notation for (4S)-4-(2-fluoro-5-nitrophenyl)-4,6-dimethyl-1,3-thiazin-2-amine?
The canonical SMILES for (4S)-4-(2-fluoro-5-nitrophenyl)-4,6-dimethyl-1,3-thiazin-2-amine is CC1=C[C@@](C)(c2cc([N+](=O)[O-])ccc2F)N=C(N)S1.
What is the InChIKey of (4S)-4-(2-fluoro-5-nitrophenyl)-4,6-dimethyl-1,3-thiazin-2-amine?
The InChIKey is IJEAEEHVWDEXNV-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H12FN3O2S/c1-7-6-12(2,15-11(14)19-7)9-5-8(16(17)18)3-4-10(9)13/h3-6H,1-2H3,(H2,14,15)/t12-/m0/s1.
What are the key properties of (4S)-4-(2-fluoro-5-nitrophenyl)-4,6-dimethyl-1,3-thiazin-2-amine?
(4S)-4-(2-fluoro-5-nitrophenyl)-4,6-dimethyl-1,3-thiazin-2-amine has a molecular weight of 281.31 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-fluoro-5-nitrophenyl)-4,6-dimethyl-1,3-thiazin-2-amine is sourced from PubChem (CID 58376895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).