1-N-(6-fluoro-1,3-benzothiazol-2-yl)cyclobutane-1,3-diamine

C11H12FN3S — CID 86694226

IUPAC1-N-(6-fluoro-1,3-benzothiazol-2-yl)cyclobutane-1,3-diamine
SMILESNC1CC(Nc2nc3ccc(F)cc3s2)C1
InChIInChI=1S/C11H12FN3S/c12-6-1-2-9-10(3-6)16-11(15-9)14-8-4-7(13)5-8/h1-3,7-8H,4-5,13H2,(H,14,15)
InChIKeyCXXJGKFCGWRTCI-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.34
Rot. Bonds2

About 1-N-(6-fluoro-1,3-benzothiazol-2-yl)cyclobutane-1,3-diamine

1-N-(6-fluoro-1,3-benzothiazol-2-yl)cyclobutane-1,3-diamine (PubChem CID 86694226) has the molecular formula C11H12FN3S and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-N-(6-fluoro-1,3-benzothiazol-2-yl)cyclobutane-1,3-diamine.

Molecular Properties

Compound Name1-N-(6-fluoro-1,3-benzothiazol-2-yl)cyclobutane-1,3-diamine
PubChem CID86694226
Molecular FormulaC11H12FN3S
Molecular Weight237.30 g/mol
Exact Mass237.07
IUPAC Name1-N-(6-fluoro-1,3-benzothiazol-2-yl)cyclobutane-1,3-diamine
SMILESNC1CC(Nc2nc3ccc(F)cc3s2)C1
InChIInChI=1S/C11H12FN3S/c12-6-1-2-9-10(3-6)16-11(15-9)14-8-4-7(13)5-8/h1-3,7-8H,4-5,13H2,(H,14,15)
InChIKeyCXXJGKFCGWRTCI-UHFFFAOYSA-N
XLogP2.34
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N-(6-fluoro-1,3-benzothiazol-2-yl)cyclobutane-1,3-diamine?
The IUPAC name of 1-N-(6-fluoro-1,3-benzothiazol-2-yl)cyclobutane-1,3-diamine (CID 86694226) is 1-N-(6-fluoro-1,3-benzothiazol-2-yl)cyclobutane-1,3-diamine.
What is the SMILES notation for 1-N-(6-fluoro-1,3-benzothiazol-2-yl)cyclobutane-1,3-diamine?
The canonical SMILES for 1-N-(6-fluoro-1,3-benzothiazol-2-yl)cyclobutane-1,3-diamine is NC1CC(Nc2nc3ccc(F)cc3s2)C1.
What is the InChIKey of 1-N-(6-fluoro-1,3-benzothiazol-2-yl)cyclobutane-1,3-diamine?
The InChIKey is CXXJGKFCGWRTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3S/c12-6-1-2-9-10(3-6)16-11(15-9)14-8-4-7(13)5-8/h1-3,7-8H,4-5,13H2,(H,14,15).
What are the key properties of 1-N-(6-fluoro-1,3-benzothiazol-2-yl)cyclobutane-1,3-diamine?
1-N-(6-fluoro-1,3-benzothiazol-2-yl)cyclobutane-1,3-diamine has a molecular weight of 237.30 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(6-fluoro-1,3-benzothiazol-2-yl)cyclobutane-1,3-diamine is sourced from PubChem (CID 86694226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).