4-ethyl-N-(2,4,6-tribromophenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine

C12H13Br3N2S — CID 113495903

IUPAC4-ethyl-N-(2,4,6-tribromophenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
SMILESCCC1CCSC(Nc2c(Br)cc(Br)cc2Br)=N1
InChIInChI=1S/C12H13Br3N2S/c1-2-8-3-4-18-12(16-8)17-11-9(14)5-7(13)6-10(11)15/h5-6,8H,2-4H2,1H3,(H,16,17)
InChIKeyXJABSKNEEDMUJI-UHFFFAOYSA-N
MW457.03 g/mol
LogP5.66
Rot. Bonds2

About 4-ethyl-N-(2,4,6-tribromophenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine

4-ethyl-N-(2,4,6-tribromophenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine (PubChem CID 113495903) has the molecular formula C12H13Br3N2S and a molecular weight of 457.03 g/mol. Its IUPAC name is 4-ethyl-N-(2,4,6-tribromophenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine.

Molecular Properties

Compound Name4-ethyl-N-(2,4,6-tribromophenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
PubChem CID113495903
Molecular FormulaC12H13Br3N2S
Molecular Weight457.03 g/mol
Exact Mass453.83
IUPAC Name4-ethyl-N-(2,4,6-tribromophenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
SMILESCCC1CCSC(Nc2c(Br)cc(Br)cc2Br)=N1
InChIInChI=1S/C12H13Br3N2S/c1-2-8-3-4-18-12(16-8)17-11-9(14)5-7(13)6-10(11)15/h5-6,8H,2-4H2,1H3,(H,16,17)
InChIKeyXJABSKNEEDMUJI-UHFFFAOYSA-N
XLogP5.66
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.03
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-(2,4,6-tribromophenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine?
The IUPAC name of 4-ethyl-N-(2,4,6-tribromophenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine (CID 113495903) is 4-ethyl-N-(2,4,6-tribromophenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine.
What is the SMILES notation for 4-ethyl-N-(2,4,6-tribromophenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine?
The canonical SMILES for 4-ethyl-N-(2,4,6-tribromophenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine is CCC1CCSC(Nc2c(Br)cc(Br)cc2Br)=N1.
What is the InChIKey of 4-ethyl-N-(2,4,6-tribromophenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine?
The InChIKey is XJABSKNEEDMUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br3N2S/c1-2-8-3-4-18-12(16-8)17-11-9(14)5-7(13)6-10(11)15/h5-6,8H,2-4H2,1H3,(H,16,17).
What are the key properties of 4-ethyl-N-(2,4,6-tribromophenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine?
4-ethyl-N-(2,4,6-tribromophenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine has a molecular weight of 457.03 g/mol, XLogP of 5.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-(2,4,6-tribromophenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine is sourced from PubChem (CID 113495903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).