N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine

C12H12F2N2O2S — CID 83187231

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
SMILESCC1CCSC(Nc2ccc3c(c2)OC(F)(F)O3)=N1
InChIInChI=1S/C12H12F2N2O2S/c1-7-4-5-19-11(15-7)16-8-2-3-9-10(6-8)18-12(13,14)17-9/h2-3,6-7H,4-5H2,1H3,(H,15,16)
InChIKeyOHAGSQKAAPPZGL-UHFFFAOYSA-N
MW286.30 g/mol
LogP3.30
Rot. Bonds1

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine (PubChem CID 83187231) has the molecular formula C12H12F2N2O2S and a molecular weight of 286.30 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
PubChem CID83187231
Molecular FormulaC12H12F2N2O2S
Molecular Weight286.30 g/mol
Exact Mass286.06
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
SMILESCC1CCSC(Nc2ccc3c(c2)OC(F)(F)O3)=N1
InChIInChI=1S/C12H12F2N2O2S/c1-7-4-5-19-11(15-7)16-8-2-3-9-10(6-8)18-12(13,14)17-9/h2-3,6-7H,4-5H2,1H3,(H,15,16)
InChIKeyOHAGSQKAAPPZGL-UHFFFAOYSA-N
XLogP3.30
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine (CID 83187231) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine is CC1CCSC(Nc2ccc3c(c2)OC(F)(F)O3)=N1.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine?
The InChIKey is OHAGSQKAAPPZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O2S/c1-7-4-5-19-11(15-7)16-8-2-3-9-10(6-8)18-12(13,14)17-9/h2-3,6-7H,4-5H2,1H3,(H,15,16).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine has a molecular weight of 286.30 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine is sourced from PubChem (CID 83187231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).