1-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfanylpropan-1-amine

C11H13FN2S2 — CID 79148766

IUPAC1-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfanylpropan-1-amine
SMILESCSCCC(N)c1nc2ccc(F)cc2s1
InChIInChI=1S/C11H13FN2S2/c1-15-5-4-8(13)11-14-9-3-2-7(12)6-10(9)16-11/h2-3,6,8H,4-5,13H2,1H3
InChIKeyOMJJUTZBESBYGN-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.19
Rot. Bonds4

About 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfanylpropan-1-amine

1-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfanylpropan-1-amine (PubChem CID 79148766) has the molecular formula C11H13FN2S2 and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound Name1-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfanylpropan-1-amine
PubChem CID79148766
Molecular FormulaC11H13FN2S2
Molecular Weight256.37 g/mol
Exact Mass256.05
IUPAC Name1-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfanylpropan-1-amine
SMILESCSCCC(N)c1nc2ccc(F)cc2s1
InChIInChI=1S/C11H13FN2S2/c1-15-5-4-8(13)11-14-9-3-2-7(12)6-10(9)16-11/h2-3,6,8H,4-5,13H2,1H3
InChIKeyOMJJUTZBESBYGN-UHFFFAOYSA-N
XLogP3.19
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfanylpropan-1-amine?
The IUPAC name of 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfanylpropan-1-amine (CID 79148766) is 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfanylpropan-1-amine?
The canonical SMILES for 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfanylpropan-1-amine is CSCCC(N)c1nc2ccc(F)cc2s1.
What is the InChIKey of 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfanylpropan-1-amine?
The InChIKey is OMJJUTZBESBYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2S2/c1-15-5-4-8(13)11-14-9-3-2-7(12)6-10(9)16-11/h2-3,6,8H,4-5,13H2,1H3.
What are the key properties of 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfanylpropan-1-amine?
1-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfanylpropan-1-amine has a molecular weight of 256.37 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 79148766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).