6-bromo-N-octyl-1,3-benzothiazol-2-amine

C15H21BrN2S — CID 115569155

IUPAC6-bromo-N-octyl-1,3-benzothiazol-2-amine
SMILESCCCCCCCCNc1nc2ccc(Br)cc2s1
InChIInChI=1S/C15H21BrN2S/c1-2-3-4-5-6-7-10-17-15-18-13-9-8-12(16)11-14(13)19-15/h8-9,11H,2-7,10H2,1H3,(H,17,18)
InChIKeyMKJKHUXVFUMDKD-UHFFFAOYSA-N
MW341.32 g/mol
LogP5.83
Rot. Bonds8

About 6-bromo-N-octyl-1,3-benzothiazol-2-amine

6-bromo-N-octyl-1,3-benzothiazol-2-amine (PubChem CID 115569155) has the molecular formula C15H21BrN2S and a molecular weight of 341.32 g/mol. Its IUPAC name is 6-bromo-N-octyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-bromo-N-octyl-1,3-benzothiazol-2-amine
PubChem CID115569155
Molecular FormulaC15H21BrN2S
Molecular Weight341.32 g/mol
Exact Mass340.06
IUPAC Name6-bromo-N-octyl-1,3-benzothiazol-2-amine
SMILESCCCCCCCCNc1nc2ccc(Br)cc2s1
InChIInChI=1S/C15H21BrN2S/c1-2-3-4-5-6-7-10-17-15-18-13-9-8-12(16)11-14(13)19-15/h8-9,11H,2-7,10H2,1H3,(H,17,18)
InChIKeyMKJKHUXVFUMDKD-UHFFFAOYSA-N
XLogP5.83
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.32
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-bromo-N-(3-propoxypropyl)-1,3-benzothiazol-2-amine
CID 82943869
6-bromo-N-(4-methylpentyl)-1,3-benzothiazol-2-amine
CID 79527747
6-methyl-N-pentyl-1,3-benzothiazol-2-amine
CID 79142327
N-(6-bromo-1,3-benzothiazol-2-yl)undecanamide
CID 3680692
N-(6-bromo-1,3-benzothiazol-2-yl)hexanamide
CID 5058354
N'-(6-decyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine
CID 169298591
N-(6-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine
CID 79528606
6-bromo-N-(2,2,3-trimethylbutyl)-1,3-benzothiazol-2-amine
CID 114101102
2-[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]ethoxy]ethanol
CID 166270828
6-bromo-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-benzothiazol-2-amine
CID 114188125
6-bromo-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-amine
CID 106049310
6-bromo-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzothiazol-2-amine
CID 79528088

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-octyl-1,3-benzothiazol-2-amine?
The IUPAC name of 6-bromo-N-octyl-1,3-benzothiazol-2-amine (CID 115569155) is 6-bromo-N-octyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-bromo-N-octyl-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-bromo-N-octyl-1,3-benzothiazol-2-amine is CCCCCCCCNc1nc2ccc(Br)cc2s1.
What is the InChIKey of 6-bromo-N-octyl-1,3-benzothiazol-2-amine?
The InChIKey is MKJKHUXVFUMDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2S/c1-2-3-4-5-6-7-10-17-15-18-13-9-8-12(16)11-14(13)19-15/h8-9,11H,2-7,10H2,1H3,(H,17,18).
What are the key properties of 6-bromo-N-octyl-1,3-benzothiazol-2-amine?
6-bromo-N-octyl-1,3-benzothiazol-2-amine has a molecular weight of 341.32 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-octyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 115569155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).