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

C13H17BrN2OS — CID 82943869

IUPAC6-bromo-N-(3-propoxypropyl)-1,3-benzothiazol-2-amine
SMILESCCCOCCCNc1nc2ccc(Br)cc2s1
InChIInChI=1S/C13H17BrN2OS/c1-2-7-17-8-3-6-15-13-16-11-5-4-10(14)9-12(11)18-13/h4-5,9H,2-3,6-8H2,1H3,(H,15,16)
InChIKeyXINQVCSLMMZBCC-UHFFFAOYSA-N
MW329.26 g/mol
LogP4.29
Rot. Bonds7

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

6-bromo-N-(3-propoxypropyl)-1,3-benzothiazol-2-amine (PubChem CID 82943869) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is 6-bromo-N-(3-propoxypropyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-bromo-N-(3-propoxypropyl)-1,3-benzothiazol-2-amine
PubChem CID82943869
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC Name6-bromo-N-(3-propoxypropyl)-1,3-benzothiazol-2-amine
SMILESCCCOCCCNc1nc2ccc(Br)cc2s1
InChIInChI=1S/C13H17BrN2OS/c1-2-7-17-8-3-6-15-13-16-11-5-4-10(14)9-12(11)18-13/h4-5,9H,2-3,6-8H2,1H3,(H,15,16)
InChIKeyXINQVCSLMMZBCC-UHFFFAOYSA-N
XLogP4.29
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-N-(3-propoxypropyl)-1,3-benzothiazole-2,6-diamine
CID 82940537
6-bromo-N-octyl-1,3-benzothiazol-2-amine
CID 115569155
2-[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]ethoxy]ethanol
CID 166270828
6-bromo-N-(4-methylpentyl)-1,3-benzothiazol-2-amine
CID 79527747
6-ethoxy-N-(3-ethoxypropyl)-1,3-benzothiazol-2-amine
CID 79518936
N-(2-butoxyethyl)-6-chloro-1,3-benzothiazol-2-amine
CID 79526073
N-(6-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine
CID 79528606
6-methyl-N-pentyl-1,3-benzothiazol-2-amine
CID 79142327
6-bromo-N-(2,2,3-trimethylbutyl)-1,3-benzothiazol-2-amine
CID 114101102
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-(3-propoxypropyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 6-bromo-N-(3-propoxypropyl)-1,3-benzothiazol-2-amine (CID 82943869) is 6-bromo-N-(3-propoxypropyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-bromo-N-(3-propoxypropyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-bromo-N-(3-propoxypropyl)-1,3-benzothiazol-2-amine is CCCOCCCNc1nc2ccc(Br)cc2s1.
What is the InChIKey of 6-bromo-N-(3-propoxypropyl)-1,3-benzothiazol-2-amine?
The InChIKey is XINQVCSLMMZBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c1-2-7-17-8-3-6-15-13-16-11-5-4-10(14)9-12(11)18-13/h4-5,9H,2-3,6-8H2,1H3,(H,15,16).
What are the key properties of 6-bromo-N-(3-propoxypropyl)-1,3-benzothiazol-2-amine?
6-bromo-N-(3-propoxypropyl)-1,3-benzothiazol-2-amine has a molecular weight of 329.26 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(3-propoxypropyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 82943869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).