4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine

C16H15ClFN3S — CID 68538797

IUPAC4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
SMILESCC1(c2cccc(-c3cc(Cl)cnc3F)c2)CCSC(N)=N1
InChIInChI=1S/C16H15ClFN3S/c1-16(5-6-22-15(19)21-16)11-4-2-3-10(7-11)13-8-12(17)9-20-14(13)18/h2-4,7-9H,5-6H2,1H3,(H2,19,21)
InChIKeyLGDPRECIVFCOLW-UHFFFAOYSA-N
MW335.84 g/mol
LogP4.21
Rot. Bonds2

About 4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine

4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine (PubChem CID 68538797) has the molecular formula C16H15ClFN3S and a molecular weight of 335.84 g/mol. Its IUPAC name is 4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine.

Molecular Properties

Compound Name4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
PubChem CID68538797
Molecular FormulaC16H15ClFN3S
Molecular Weight335.84 g/mol
Exact Mass335.07
IUPAC Name4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
SMILESCC1(c2cccc(-c3cc(Cl)cnc3F)c2)CCSC(N)=N1
InChIInChI=1S/C16H15ClFN3S/c1-16(5-6-22-15(19)21-16)11-4-2-3-10(7-11)13-8-12(17)9-20-14(13)18/h2-4,7-9H,5-6H2,1H3,(H2,19,21)
InChIKeyLGDPRECIVFCOLW-UHFFFAOYSA-N
XLogP4.21
TPSA51.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine?
The IUPAC name of 4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine (CID 68538797) is 4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine.
What is the SMILES notation for 4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine?
The canonical SMILES for 4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine is CC1(c2cccc(-c3cc(Cl)cnc3F)c2)CCSC(N)=N1.
What is the InChIKey of 4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine?
The InChIKey is LGDPRECIVFCOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3S/c1-16(5-6-22-15(19)21-16)11-4-2-3-10(7-11)13-8-12(17)9-20-14(13)18/h2-4,7-9H,5-6H2,1H3,(H2,19,21).
What are the key properties of 4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine?
4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine has a molecular weight of 335.84 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine is sourced from PubChem (CID 68538797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).