5-bromo-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine

C11H13BrN2OS2 — CID 113487887

IUPAC5-bromo-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine
SMILESCS(=O)CCCNc1nc2cc(Br)ccc2s1
InChIInChI=1S/C11H13BrN2OS2/c1-17(15)6-2-5-13-11-14-9-7-8(12)3-4-10(9)16-11/h3-4,7H,2,5-6H2,1H3,(H,13,14)
InChIKeyDMFPPRREOURGNJ-UHFFFAOYSA-N
MW333.28 g/mol
LogP3.24
Rot. Bonds5

About 5-bromo-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine

5-bromo-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine (PubChem CID 113487887) has the molecular formula C11H13BrN2OS2 and a molecular weight of 333.28 g/mol. Its IUPAC name is 5-bromo-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5-bromo-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine
PubChem CID113487887
Molecular FormulaC11H13BrN2OS2
Molecular Weight333.28 g/mol
Exact Mass331.97
IUPAC Name5-bromo-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine
SMILESCS(=O)CCCNc1nc2cc(Br)ccc2s1
InChIInChI=1S/C11H13BrN2OS2/c1-17(15)6-2-5-13-11-14-9-7-8(12)3-4-10(9)16-11/h3-4,7H,2,5-6H2,1H3,(H,13,14)
InChIKeyDMFPPRREOURGNJ-UHFFFAOYSA-N
XLogP3.24
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.28
LogP ≤ 53.24
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

6-fluoro-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine
CID 113487886
5-bromo-N-(4,4,4-trifluorobutyl)-1,3-benzothiazol-2-amine
CID 115520932
methyl 3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanoate
CID 61295192
3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanamide
CID 43553812
5-bromo-N-(3,3,3-trifluoropropyl)-1,3-benzothiazol-2-amine
CID 63227279
2-[(5-bromo-1,3-benzothiazol-2-yl)amino]ethylurea
CID 83115580
N-(5-bromo-1,3-benzothiazol-2-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 43306522
N-(5-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine
CID 62979402
5-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzothiazol-2-amine
CID 106419885
6-bromo-N-(4-methylpentyl)-1,3-benzothiazol-2-amine
CID 79527747
6-bromo-N-octyl-1,3-benzothiazol-2-amine
CID 115569155
5-bromo-N-propan-2-yl-1,3-benzothiazol-2-amine
CID 43306435

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 5-bromo-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine (CID 113487887) is 5-bromo-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5-bromo-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 5-bromo-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine is CS(=O)CCCNc1nc2cc(Br)ccc2s1.
What is the InChIKey of 5-bromo-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine?
The InChIKey is DMFPPRREOURGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2OS2/c1-17(15)6-2-5-13-11-14-9-7-8(12)3-4-10(9)16-11/h3-4,7H,2,5-6H2,1H3,(H,13,14).
What are the key properties of 5-bromo-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine?
5-bromo-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine has a molecular weight of 333.28 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 113487887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).