6-bromo-N-(4-methylpentyl)-1,3-benzothiazol-2-amine

C13H17BrN2S — CID 79527747

IUPAC6-bromo-N-(4-methylpentyl)-1,3-benzothiazol-2-amine
SMILESCC(C)CCCNc1nc2ccc(Br)cc2s1
InChIInChI=1S/C13H17BrN2S/c1-9(2)4-3-7-15-13-16-11-6-5-10(14)8-12(11)17-13/h5-6,8-9H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyQCOHSVOGBILHGQ-UHFFFAOYSA-N
MW313.26 g/mol
LogP4.91
Rot. Bonds5

About 6-bromo-N-(4-methylpentyl)-1,3-benzothiazol-2-amine

6-bromo-N-(4-methylpentyl)-1,3-benzothiazol-2-amine (PubChem CID 79527747) has the molecular formula C13H17BrN2S and a molecular weight of 313.26 g/mol. Its IUPAC name is 6-bromo-N-(4-methylpentyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-bromo-N-(4-methylpentyl)-1,3-benzothiazol-2-amine
PubChem CID79527747
Molecular FormulaC13H17BrN2S
Molecular Weight313.26 g/mol
Exact Mass312.03
IUPAC Name6-bromo-N-(4-methylpentyl)-1,3-benzothiazol-2-amine
SMILESCC(C)CCCNc1nc2ccc(Br)cc2s1
InChIInChI=1S/C13H17BrN2S/c1-9(2)4-3-7-15-13-16-11-6-5-10(14)8-12(11)17-13/h5-6,8-9H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyQCOHSVOGBILHGQ-UHFFFAOYSA-N
XLogP4.91
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 54.91
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-octyl-1,3-benzothiazol-2-amine
CID 115569155
2-N-(4-methylpentyl)-1,3-benzothiazole-2,6-diamine
CID 55175156
6-bromo-N-(3-propoxypropyl)-1,3-benzothiazol-2-amine
CID 82943869
6-bromo-N-(2,2,3-trimethylbutyl)-1,3-benzothiazol-2-amine
CID 114101102
6-fluoro-N-(7-methyloctyl)-1,3-benzothiazol-2-amine
CID 107817006
N-(7-methyloctyl)-1,3-benzothiazol-2-amine
CID 103603190
N-(6-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine
CID 79528606
1-[(6-bromo-1,3-benzothiazol-2-yl)amino]ethanol
CID 163760821
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-(4-methylpentyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 6-bromo-N-(4-methylpentyl)-1,3-benzothiazol-2-amine (CID 79527747) is 6-bromo-N-(4-methylpentyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-bromo-N-(4-methylpentyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-bromo-N-(4-methylpentyl)-1,3-benzothiazol-2-amine is CC(C)CCCNc1nc2ccc(Br)cc2s1.
What is the InChIKey of 6-bromo-N-(4-methylpentyl)-1,3-benzothiazol-2-amine?
The InChIKey is QCOHSVOGBILHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2S/c1-9(2)4-3-7-15-13-16-11-6-5-10(14)8-12(11)17-13/h5-6,8-9H,3-4,7H2,1-2H3,(H,15,16).
What are the key properties of 6-bromo-N-(4-methylpentyl)-1,3-benzothiazol-2-amine?
6-bromo-N-(4-methylpentyl)-1,3-benzothiazol-2-amine has a molecular weight of 313.26 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(4-methylpentyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 79527747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).