N-(2,6-dibromo-4-methylphenyl)-4-methyl-1,3-benzothiazol-2-amine

C15H12Br2N2S — CID 79146492

IUPACN-(2,6-dibromo-4-methylphenyl)-4-methyl-1,3-benzothiazol-2-amine
SMILESCc1cc(Br)c(Nc2nc3c(C)cccc3s2)c(Br)c1
InChIInChI=1S/C15H12Br2N2S/c1-8-6-10(16)14(11(17)7-8)19-15-18-13-9(2)4-3-5-12(13)20-15/h3-7H,1-2H3,(H,18,19)
InChIKeyFSCFQWRASCJAGH-UHFFFAOYSA-N
MW412.15 g/mol
LogP6.18
Rot. Bonds2

About N-(2,6-dibromo-4-methylphenyl)-4-methyl-1,3-benzothiazol-2-amine

N-(2,6-dibromo-4-methylphenyl)-4-methyl-1,3-benzothiazol-2-amine (PubChem CID 79146492) has the molecular formula C15H12Br2N2S and a molecular weight of 412.15 g/mol. Its IUPAC name is N-(2,6-dibromo-4-methylphenyl)-4-methyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(2,6-dibromo-4-methylphenyl)-4-methyl-1,3-benzothiazol-2-amine
PubChem CID79146492
Molecular FormulaC15H12Br2N2S
Molecular Weight412.15 g/mol
Exact Mass409.91
IUPAC NameN-(2,6-dibromo-4-methylphenyl)-4-methyl-1,3-benzothiazol-2-amine
SMILESCc1cc(Br)c(Nc2nc3c(C)cccc3s2)c(Br)c1
InChIInChI=1S/C15H12Br2N2S/c1-8-6-10(16)14(11(17)7-8)19-15-18-13-9(2)4-3-5-12(13)20-15/h3-7H,1-2H3,(H,18,19)
InChIKeyFSCFQWRASCJAGH-UHFFFAOYSA-N
XLogP6.18
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.15
LogP ≤ 56.18
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-methylphenyl)-4-methyl-1,3-benzothiazol-2-amine?
The IUPAC name of N-(2,6-dibromo-4-methylphenyl)-4-methyl-1,3-benzothiazol-2-amine (CID 79146492) is N-(2,6-dibromo-4-methylphenyl)-4-methyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(2,6-dibromo-4-methylphenyl)-4-methyl-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(2,6-dibromo-4-methylphenyl)-4-methyl-1,3-benzothiazol-2-amine is Cc1cc(Br)c(Nc2nc3c(C)cccc3s2)c(Br)c1.
What is the InChIKey of N-(2,6-dibromo-4-methylphenyl)-4-methyl-1,3-benzothiazol-2-amine?
The InChIKey is FSCFQWRASCJAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2N2S/c1-8-6-10(16)14(11(17)7-8)19-15-18-13-9(2)4-3-5-12(13)20-15/h3-7H,1-2H3,(H,18,19).
What are the key properties of N-(2,6-dibromo-4-methylphenyl)-4-methyl-1,3-benzothiazol-2-amine?
N-(2,6-dibromo-4-methylphenyl)-4-methyl-1,3-benzothiazol-2-amine has a molecular weight of 412.15 g/mol, XLogP of 6.18, 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-methylphenyl)-4-methyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 79146492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).