6-fluoro-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine

C11H13FN2OS2 — CID 113487886

IUPAC6-fluoro-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine
SMILESCS(=O)CCCNc1nc2ccc(F)cc2s1
InChIInChI=1S/C11H13FN2OS2/c1-17(15)6-2-5-13-11-14-9-4-3-8(12)7-10(9)16-11/h3-4,7H,2,5-6H2,1H3,(H,13,14)
InChIKeyZWXMMQBZMRVLSB-UHFFFAOYSA-N
MW272.37 g/mol
LogP2.62
Rot. Bonds5

About 6-fluoro-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine

6-fluoro-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine (PubChem CID 113487886) has the molecular formula C11H13FN2OS2 and a molecular weight of 272.37 g/mol. Its IUPAC name is 6-fluoro-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-fluoro-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine
PubChem CID113487886
Molecular FormulaC11H13FN2OS2
Molecular Weight272.37 g/mol
Exact Mass272.05
IUPAC Name6-fluoro-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine
SMILESCS(=O)CCCNc1nc2ccc(F)cc2s1
InChIInChI=1S/C11H13FN2OS2/c1-17(15)6-2-5-13-11-14-9-4-3-8(12)7-10(9)16-11/h3-4,7H,2,5-6H2,1H3,(H,13,14)
InChIKeyZWXMMQBZMRVLSB-UHFFFAOYSA-N
XLogP2.62
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.62
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

N'-(6-fluoro-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 82191684
6-fluoro-N-(3-methylsulfonylpropyl)-1,3-benzothiazol-2-amine
CID 79143888
6-fluoro-N-(7-methyloctyl)-1,3-benzothiazol-2-amine
CID 107817006
4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]butanoic acid
CID 82193008
N',N'-diethyl-N-(6-fluoro-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 79143470
5-bromo-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine
CID 113487887
2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]ethylurea
CID 83115427
6-fluoro-N-[2-(2-methoxyethoxy)ethyl]-1,3-benzothiazol-2-amine
CID 79144140
2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl carbamate
CID 83204723
N-(2,2-dimethylbutyl)-6-fluoro-1,3-benzothiazol-2-amine
CID 103462904
N-(2,3-dimethylbutyl)-6-fluoro-1,3-benzothiazol-2-amine
CID 79144067
N-(2-cyclobutylethyl)-6-fluoro-1,3-benzothiazol-2-amine
CID 113479111

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 6-fluoro-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine (CID 113487886) is 6-fluoro-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-fluoro-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-fluoro-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine is CS(=O)CCCNc1nc2ccc(F)cc2s1.
What is the InChIKey of 6-fluoro-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine?
The InChIKey is ZWXMMQBZMRVLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2OS2/c1-17(15)6-2-5-13-11-14-9-4-3-8(12)7-10(9)16-11/h3-4,7H,2,5-6H2,1H3,(H,13,14).
What are the key properties of 6-fluoro-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine?
6-fluoro-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine has a molecular weight of 272.37 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 113487886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).