2-(4-bromo-3-methylphenyl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine

C17H21BrN2S — CID 66479666

IUPAC2-(4-bromo-3-methylphenyl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
SMILESCNC1CC(C)(C)Cc2nc(-c3ccc(Br)c(C)c3)sc21
InChIInChI=1S/C17H21BrN2S/c1-10-7-11(5-6-12(10)18)16-20-14-9-17(2,3)8-13(19-4)15(14)21-16/h5-7,13,19H,8-9H2,1-4H3
InChIKeyKQANXMPLONIHRZ-UHFFFAOYSA-N
MW365.34 g/mol
LogP5.11
Rot. Bonds2

About 2-(4-bromo-3-methylphenyl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine

2-(4-bromo-3-methylphenyl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine (PubChem CID 66479666) has the molecular formula C17H21BrN2S and a molecular weight of 365.34 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenyl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenyl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
PubChem CID66479666
Molecular FormulaC17H21BrN2S
Molecular Weight365.34 g/mol
Exact Mass364.06
IUPAC Name2-(4-bromo-3-methylphenyl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
SMILESCNC1CC(C)(C)Cc2nc(-c3ccc(Br)c(C)c3)sc21
InChIInChI=1S/C17H21BrN2S/c1-10-7-11(5-6-12(10)18)16-20-14-9-17(2,3)8-13(19-4)15(14)21-16/h5-7,13,19H,8-9H2,1-4H3
InChIKeyKQANXMPLONIHRZ-UHFFFAOYSA-N
XLogP5.11
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.34
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-bromo-3-methylphenyl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine with MolForge

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Related Compounds

2-(4-fluorophenyl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
CID 62089745
2-(3-fluorophenyl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
CID 62090425
2-(4-methoxyphenyl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
CID 62090255
2-(3-bromothiophen-2-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
CID 115381087
2-(3-bromo-4-methylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
CID 105410182
N,5,5-trimethyl-2-pyridin-2-yl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
CID 55032902
N,5,5-trimethyl-2-thiophen-2-yl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
CID 62089562
2-[(2-bromophenyl)methyl]-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
CID 62830365
2-(5-chlorothiophen-2-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
CID 62091852
2-(4-methoxy-3-methylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
CID 62132444
2-(3,5-dimethylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
CID 62091322
2-(3,4-dichlorophenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol
CID 81492702

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenyl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine?
The IUPAC name of 2-(4-bromo-3-methylphenyl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine (CID 66479666) is 2-(4-bromo-3-methylphenyl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine.
What is the SMILES notation for 2-(4-bromo-3-methylphenyl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine?
The canonical SMILES for 2-(4-bromo-3-methylphenyl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine is CNC1CC(C)(C)Cc2nc(-c3ccc(Br)c(C)c3)sc21.
What is the InChIKey of 2-(4-bromo-3-methylphenyl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine?
The InChIKey is KQANXMPLONIHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2S/c1-10-7-11(5-6-12(10)18)16-20-14-9-17(2,3)8-13(19-4)15(14)21-16/h5-7,13,19H,8-9H2,1-4H3.
What are the key properties of 2-(4-bromo-3-methylphenyl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine?
2-(4-bromo-3-methylphenyl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine has a molecular weight of 365.34 g/mol, XLogP of 5.11, 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-methylphenyl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine is sourced from PubChem (CID 66479666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).