2-fluoro-5-[(4-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]benzonitrile

C12H12FN3S — CID 83186977

IUPAC2-fluoro-5-[(4-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]benzonitrile
SMILESCC1CCSC(Nc2ccc(F)c(C#N)c2)=N1
InChIInChI=1S/C12H12FN3S/c1-8-4-5-17-12(15-8)16-10-2-3-11(13)9(6-10)7-14/h2-3,6,8H,4-5H2,1H3,(H,15,16)
InChIKeyHYBPEQQXKGBJFA-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.99
Rot. Bonds1

About 2-fluoro-5-[(4-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]benzonitrile

2-fluoro-5-[(4-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]benzonitrile (PubChem CID 83186977) has the molecular formula C12H12FN3S and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-fluoro-5-[(4-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[(4-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]benzonitrile
PubChem CID83186977
Molecular FormulaC12H12FN3S
Molecular Weight249.31 g/mol
Exact Mass249.07
IUPAC Name2-fluoro-5-[(4-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]benzonitrile
SMILESCC1CCSC(Nc2ccc(F)c(C#N)c2)=N1
InChIInChI=1S/C12H12FN3S/c1-8-4-5-17-12(15-8)16-10-2-3-11(13)9(6-10)7-14/h2-3,6,8H,4-5H2,1H3,(H,15,16)
InChIKeyHYBPEQQXKGBJFA-UHFFFAOYSA-N
XLogP2.99
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(4-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]benzonitrile?
The IUPAC name of 2-fluoro-5-[(4-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]benzonitrile (CID 83186977) is 2-fluoro-5-[(4-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[(4-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]benzonitrile?
The canonical SMILES for 2-fluoro-5-[(4-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]benzonitrile is CC1CCSC(Nc2ccc(F)c(C#N)c2)=N1.
What is the InChIKey of 2-fluoro-5-[(4-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]benzonitrile?
The InChIKey is HYBPEQQXKGBJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3S/c1-8-4-5-17-12(15-8)16-10-2-3-11(13)9(6-10)7-14/h2-3,6,8H,4-5H2,1H3,(H,15,16).
What are the key properties of 2-fluoro-5-[(4-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]benzonitrile?
2-fluoro-5-[(4-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]benzonitrile has a molecular weight of 249.31 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(4-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]benzonitrile is sourced from PubChem (CID 83186977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).