2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

C13H13FN2S — CID 50989731

IUPAC2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESNC1CCCc2nc(-c3ccc(F)cc3)sc21
InChIInChI=1S/C13H13FN2S/c14-9-6-4-8(5-7-9)13-16-11-3-1-2-10(15)12(11)17-13/h4-7,10H,1-3,15H2
InChIKeyLJZJZYQBHPXJMH-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.29
Rot. Bonds1

About 2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (PubChem CID 50989731) has the molecular formula C13H13FN2S and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
PubChem CID50989731
Molecular FormulaC13H13FN2S
Molecular Weight248.33 g/mol
Exact Mass248.08
IUPAC Name2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESNC1CCCc2nc(-c3ccc(F)cc3)sc21
InChIInChI=1S/C13H13FN2S/c14-9-6-4-8(5-7-9)13-16-11-3-1-2-10(15)12(11)17-13/h4-7,10H,1-3,15H2
InChIKeyLJZJZYQBHPXJMH-UHFFFAOYSA-N
XLogP3.29
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The IUPAC name of 2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (CID 50989731) is 2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.
What is the SMILES notation for 2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The canonical SMILES for 2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is NC1CCCc2nc(-c3ccc(F)cc3)sc21.
What is the InChIKey of 2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The InChIKey is LJZJZYQBHPXJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2S/c14-9-6-4-8(5-7-9)13-16-11-3-1-2-10(15)12(11)17-13/h4-7,10H,1-3,15H2.
What are the key properties of 2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine has a molecular weight of 248.33 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is sourced from PubChem (CID 50989731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).