4-methyl-5-[1-(2,4,6-tribromophenyl)ethyl]-1,3-thiazol-2-amine

C12H11Br3N2S — CID 64707273

IUPAC4-methyl-5-[1-(2,4,6-tribromophenyl)ethyl]-1,3-thiazol-2-amine
SMILESCc1nc(N)sc1C(C)c1c(Br)cc(Br)cc1Br
InChIInChI=1S/C12H11Br3N2S/c1-5(11-6(2)17-12(16)18-11)10-8(14)3-7(13)4-9(10)15/h3-5H,1-2H3,(H2,16,17)
InChIKeyAJQJKHOMHMZFFA-UHFFFAOYSA-N
MW455.01 g/mol
LogP5.47
Rot. Bonds2

About 4-methyl-5-[1-(2,4,6-tribromophenyl)ethyl]-1,3-thiazol-2-amine

4-methyl-5-[1-(2,4,6-tribromophenyl)ethyl]-1,3-thiazol-2-amine (PubChem CID 64707273) has the molecular formula C12H11Br3N2S and a molecular weight of 455.01 g/mol. Its IUPAC name is 4-methyl-5-[1-(2,4,6-tribromophenyl)ethyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-methyl-5-[1-(2,4,6-tribromophenyl)ethyl]-1,3-thiazol-2-amine
PubChem CID64707273
Molecular FormulaC12H11Br3N2S
Molecular Weight455.01 g/mol
Exact Mass451.82
IUPAC Name4-methyl-5-[1-(2,4,6-tribromophenyl)ethyl]-1,3-thiazol-2-amine
SMILESCc1nc(N)sc1C(C)c1c(Br)cc(Br)cc1Br
InChIInChI=1S/C12H11Br3N2S/c1-5(11-6(2)17-12(16)18-11)10-8(14)3-7(13)4-9(10)15/h3-5H,1-2H3,(H2,16,17)
InChIKeyAJQJKHOMHMZFFA-UHFFFAOYSA-N
XLogP5.47
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.01
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[1-(2,4,6-tribromophenyl)ethyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-methyl-5-[1-(2,4,6-tribromophenyl)ethyl]-1,3-thiazol-2-amine (CID 64707273) is 4-methyl-5-[1-(2,4,6-tribromophenyl)ethyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-methyl-5-[1-(2,4,6-tribromophenyl)ethyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-methyl-5-[1-(2,4,6-tribromophenyl)ethyl]-1,3-thiazol-2-amine is Cc1nc(N)sc1C(C)c1c(Br)cc(Br)cc1Br.
What is the InChIKey of 4-methyl-5-[1-(2,4,6-tribromophenyl)ethyl]-1,3-thiazol-2-amine?
The InChIKey is AJQJKHOMHMZFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br3N2S/c1-5(11-6(2)17-12(16)18-11)10-8(14)3-7(13)4-9(10)15/h3-5H,1-2H3,(H2,16,17).
What are the key properties of 4-methyl-5-[1-(2,4,6-tribromophenyl)ethyl]-1,3-thiazol-2-amine?
4-methyl-5-[1-(2,4,6-tribromophenyl)ethyl]-1,3-thiazol-2-amine has a molecular weight of 455.01 g/mol, XLogP of 5.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[1-(2,4,6-tribromophenyl)ethyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 64707273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).