N-(2,6-dibromo-4-chlorophenyl)-4-ethyl-4-methyl-5H-1,3-thiazol-2-amine

C12H13Br2ClN2S — CID 114209184

IUPACN-(2,6-dibromo-4-chlorophenyl)-4-ethyl-4-methyl-5H-1,3-thiazol-2-amine
SMILESCCC1(C)CSC(Nc2c(Br)cc(Cl)cc2Br)=N1
InChIInChI=1S/C12H13Br2ClN2S/c1-3-12(2)6-18-11(17-12)16-10-8(13)4-7(15)5-9(10)14/h4-5H,3,6H2,1-2H3,(H,16,17)
InChIKeyJUMHYSMHHSQLIY-UHFFFAOYSA-N
MW412.58 g/mol
LogP5.55
Rot. Bonds2

About N-(2,6-dibromo-4-chlorophenyl)-4-ethyl-4-methyl-5H-1,3-thiazol-2-amine

N-(2,6-dibromo-4-chlorophenyl)-4-ethyl-4-methyl-5H-1,3-thiazol-2-amine (PubChem CID 114209184) has the molecular formula C12H13Br2ClN2S and a molecular weight of 412.58 g/mol. Its IUPAC name is N-(2,6-dibromo-4-chlorophenyl)-4-ethyl-4-methyl-5H-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(2,6-dibromo-4-chlorophenyl)-4-ethyl-4-methyl-5H-1,3-thiazol-2-amine
PubChem CID114209184
Molecular FormulaC12H13Br2ClN2S
Molecular Weight412.58 g/mol
Exact Mass409.89
IUPAC NameN-(2,6-dibromo-4-chlorophenyl)-4-ethyl-4-methyl-5H-1,3-thiazol-2-amine
SMILESCCC1(C)CSC(Nc2c(Br)cc(Cl)cc2Br)=N1
InChIInChI=1S/C12H13Br2ClN2S/c1-3-12(2)6-18-11(17-12)16-10-8(13)4-7(15)5-9(10)14/h4-5H,3,6H2,1-2H3,(H,16,17)
InChIKeyJUMHYSMHHSQLIY-UHFFFAOYSA-N
XLogP5.55
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dibromo-4-chlorophenyl)-4-ethyl-4-methyl-5H-1,3-thiazol-2-amine?
The IUPAC name of N-(2,6-dibromo-4-chlorophenyl)-4-ethyl-4-methyl-5H-1,3-thiazol-2-amine (CID 114209184) is N-(2,6-dibromo-4-chlorophenyl)-4-ethyl-4-methyl-5H-1,3-thiazol-2-amine.
What is the SMILES notation for N-(2,6-dibromo-4-chlorophenyl)-4-ethyl-4-methyl-5H-1,3-thiazol-2-amine?
The canonical SMILES for N-(2,6-dibromo-4-chlorophenyl)-4-ethyl-4-methyl-5H-1,3-thiazol-2-amine is CCC1(C)CSC(Nc2c(Br)cc(Cl)cc2Br)=N1.
What is the InChIKey of N-(2,6-dibromo-4-chlorophenyl)-4-ethyl-4-methyl-5H-1,3-thiazol-2-amine?
The InChIKey is JUMHYSMHHSQLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2ClN2S/c1-3-12(2)6-18-11(17-12)16-10-8(13)4-7(15)5-9(10)14/h4-5H,3,6H2,1-2H3,(H,16,17).
What are the key properties of N-(2,6-dibromo-4-chlorophenyl)-4-ethyl-4-methyl-5H-1,3-thiazol-2-amine?
N-(2,6-dibromo-4-chlorophenyl)-4-ethyl-4-methyl-5H-1,3-thiazol-2-amine has a molecular weight of 412.58 g/mol, XLogP of 5.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dibromo-4-chlorophenyl)-4-ethyl-4-methyl-5H-1,3-thiazol-2-amine is sourced from PubChem (CID 114209184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).