2-(4-bromo-3,5-dimethylphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

C16H19BrN2S — CID 114330900

IUPAC2-(4-bromo-3,5-dimethylphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESCNC1CCCc2sc(-c3cc(C)c(Br)c(C)c3)nc21
InChIInChI=1S/C16H19BrN2S/c1-9-7-11(8-10(2)14(9)17)16-19-15-12(18-3)5-4-6-13(15)20-16/h7-8,12,18H,4-6H2,1-3H3
InChIKeyXKPOWKGRLATHNF-UHFFFAOYSA-N
MW351.31 g/mol
LogP4.79
Rot. Bonds2

About 2-(4-bromo-3,5-dimethylphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

2-(4-bromo-3,5-dimethylphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (PubChem CID 114330900) has the molecular formula C16H19BrN2S and a molecular weight of 351.31 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
PubChem CID114330900
Molecular FormulaC16H19BrN2S
Molecular Weight351.31 g/mol
Exact Mass350.05
IUPAC Name2-(4-bromo-3,5-dimethylphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESCNC1CCCc2sc(-c3cc(C)c(Br)c(C)c3)nc21
InChIInChI=1S/C16H19BrN2S/c1-9-7-11(8-10(2)14(9)17)16-19-15-12(18-3)5-4-6-13(15)20-16/h7-8,12,18H,4-6H2,1-3H3
InChIKeyXKPOWKGRLATHNF-UHFFFAOYSA-N
XLogP4.79
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-bromo-3,5-dimethylphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine with MolForge

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Related Compounds

2-(4-bromo-3-fluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 81440636
2-(3-bromo-4-chlorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 115568095
2-(4-fluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64975528
4-[4-(methylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzene-1,2-diol
CID 136889181
2-(2,5-dimethylthiophen-3-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64976025
2-(4-fluoro-2-methylphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 81278243
2-(2-bromo-3,4-difluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 107539603
N-methyl-2-(2,4,6-trifluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 107920897
N-methyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64975563
2-(4-bromo-3,5-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid
CID 114329436
N-methyl-2-thieno[3,2-b]pyridin-6-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 81146821
N-methyl-2-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64975493

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The IUPAC name of 2-(4-bromo-3,5-dimethylphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (CID 114330900) is 2-(4-bromo-3,5-dimethylphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The canonical SMILES for 2-(4-bromo-3,5-dimethylphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is CNC1CCCc2sc(-c3cc(C)c(Br)c(C)c3)nc21.
What is the InChIKey of 2-(4-bromo-3,5-dimethylphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The InChIKey is XKPOWKGRLATHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2S/c1-9-7-11(8-10(2)14(9)17)16-19-15-12(18-3)5-4-6-13(15)20-16/h7-8,12,18H,4-6H2,1-3H3.
What are the key properties of 2-(4-bromo-3,5-dimethylphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
2-(4-bromo-3,5-dimethylphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine has a molecular weight of 351.31 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is sourced from PubChem (CID 114330900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).